ID: ALA496302

Max Phase: Preclinical

Molecular Formula: C27H23N5O4

Molecular Weight: 481.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)n1

Standard InChI:  InChI=1S/C27H23N5O4/c1-3-4-11-28-27(36)21-12-17-15-7-5-6-8-18(15)30-23(17)25(32-21)19-10-9-16-22(34)13-20(29-14(2)33)26(35)24(16)31-19/h5-10,12-13,30H,3-4,11H2,1-2H3,(H,28,36)(H,29,33)

Standard InChI Key:  HYTDPYWHZKBMCQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 481.51

Molecular Weight (Monoisotopic): 481.1750

AlogP: 3.71

#Rotatable Bonds: 6

Polar Surface Area: 133.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.78

CX Basic pKa: 0.49

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: 0.04

References

1. Hassani M, Cai W, Koelsch KH, Holley DC, Rose AS, Olang F, Lineswala JP, Holloway WG, Gerdes JM, Behforouz M, Beall HD..  (2008)  Lavendamycin antitumor agents: structure-based design, synthesis, and NAD(P)H:quinone oxidoreductase 1 (NQO1) model validation with molecular docking and biological studies.,  51  (11): [PMID:18457384] [10.1021/jm701066a]

Source

Source(1):

• Scientific Literature