XL-888

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 7M346920EV

Structure
InChI Key LHGWWAFKVCIILM-HLRQEUIKSA-N
Smile CC[C@@H](C)Nc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O
InChI
InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H37N5O3
Molecular Weight 503.65
AlogP 4.22
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 117.42
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 1 D009369 ClinicalTrials
Melanoma 1 D008545 ClinicalTrials
Skin Neoplasms 1 D012878 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4297451
DrugBank DB12981
FDA SRS 7M346920EV
PDB 99B
SureChEMBL SCHEMBL2425584
ZINC ZINC000118868440
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