DAPORINAD

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: V71TF6V9M7

Structure
InChI Key KPBNHDGDUADAGP-VAWYXSNFSA-N
Smile O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChI
InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H29N3O2
Molecular Weight 391.52
AlogP 3.93
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 62.3
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Nicotinamide phosphoribosyltransferase inhibitor PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 3600 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 540-1500 - - -
Enzyme
- 0-14800 - 0-6 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Melanoma 2 D008545 ClinicalTrials
Lymphoma, T-Cell, Cutaneous 2 D016410 ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-Cell 1 D015451 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL566757
DrugBank DB12731
FDA SRS V71TF6V9M7
Guide to Pharmacology 7745
PDB DGB
PubChem 6914657
SureChEMBL SCHEMBL82368
ZINC ZINC000003828115
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