Structure

InChI Key WPEWQEMJFLWMLV-UHFFFAOYSA-N
Smile N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1
InChI
InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23N5O
Molecular Weight 397.48
AlogP 4.68
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 90.7
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Stomach Neoplasms 3 D013274 ClinicalTrials
Colorectal Neoplasms 3 D015179 ClinicalTrials
Esophageal Neoplasms 3 D004938 ClinicalTrials
Thyroid Neoplasms 3 D013964 ClinicalTrials
Esophageal Neoplasms 3 D004938 ClinicalTrials
Carcinoma, Hepatocellular 3 D006528 ClinicalTrials
Stomach Neoplasms 3 D013274 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 3 D002289 ClinicalTrials
Small Cell Lung Carcinoma 3 D055752 ClinicalTrials
Esophageal Neoplasms 3 D004938 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Ovarian Neoplasms 3 D010051 ClinicalTrials
Stomach Neoplasms 3 D013274 ClinicalTrials
Thyroid Neoplasms 3 D013964 ClinicalTrials
Ovarian Neoplasms 3 D010051 ClinicalTrials
Stomach Neoplasms 3 D013274 ClinicalTrials
Colorectal Neoplasms 3 D015179 ClinicalTrials
Melanoma 3 D008545 ClinicalTrials
Adenocarcinoma 3 D000230 ClinicalTrials
Nasopharyngeal Carcinoma 3 D000077274 ClinicalTrials
Colorectal Neoplasms 3 D015179 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Triple Negative Breast Neoplasms 2 D064726 ClinicalTrials
Head and Neck Neoplasms 2 D006258 ClinicalTrials
Neoplasm Metastasis 2 D009362 ClinicalTrials
Esthesioneuroblastoma, Olfactory 2 D018304 ClinicalTrials
Paraganglioma 2 D010235 ClinicalTrials
Gallbladder Neoplasms 2 D005706 ClinicalTrials
Cholangiocarcinoma 2 D018281 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Ascites 2 D001201 ClinicalTrials
Carcinoma, Neuroendocrine 2 D018278 ClinicalTrials
Digestive System Neoplasms 2 D004067 ClinicalTrials
Uterine Cervical Neoplasms 2 D002583 ClinicalTrials
Biliary Tract Neoplasms 2 D001661 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Carcinoma, Adenoid Cystic 2 D003528 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Gastrointestinal Stromal Tumors 2 D046152 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Squamous Cell Carcinoma of Head and Neck 2 D000077195 ClinicalTrials
Carcinoma 2 D002277 ClinicalTrials
Adenocarcinoma of Lung 2 D000077192 ClinicalTrials
Neuroblastoma 2 D009447 ClinicalTrials
Osteosarcoma 2 D012516 ClinicalTrials
Carcinoma, Renal Cell 2 D002292 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Uterine Cervical Neoplasms 2 D002583 ClinicalTrials
Lung Neoplasms 2 D008175 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Medulloblastoma 2 D008527 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Biliary Tract Neoplasms 2 D001661 ClinicalTrials
Nasopharyngeal Neoplasms 2 D009303 ClinicalTrials
Head and Neck Neoplasms 2 D006258 ClinicalTrials
Cholangiocarcinoma 2 D018281 ClinicalTrials
Gestational Trophoblastic Disease 2 D031901 ClinicalTrials
Colonic Neoplasms 2 D003110 ClinicalTrials
Glioma 2 D005910 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Lung Neoplasms 2 D008175 ClinicalTrials
Mouth Neoplasms 1 D009062 ClinicalTrials
Lymphoma 1 D008223 ClinicalTrials
Lymphoma, T-Cell, Peripheral 1 D016411 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL3186534
DrugBank DB14765
DrugCentral 5211
FDA SRS 5S371K6132
SureChEMBL SCHEMBL1814966
ZINC ZINC000070466461