ID: ALA3359209

Max Phase: Preclinical

Molecular Formula: C27H26N2O7

Molecular Weight: 490.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(c3c1c(=O)c1cc4ccccc4nc1n3C)C(OC(C)=O)C(OC(C)=O)C(C)(C)O2

Standard InChI:  InChI=1S/C27H26N2O7/c1-13(30)34-24-21-19(36-27(3,4)25(24)35-14(2)31)12-18(33-6)20-22(21)29(5)26-16(23(20)32)11-15-9-7-8-10-17(15)28-26/h7-12,24-25H,1-6H3

Standard InChI Key:  GDEWEGOFIXJWNU-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: 490.51

Molecular Weight (Monoisotopic): 490.1740

AlogP: 3.96

#Rotatable Bonds: 3

Polar Surface Area: 105.95

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.36

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: 1.28

References

1. Tian W, Yougnia R, Depauw S, Lansiaux A, David-Cordonnier MH, Pfeiffer B, Kraus-Berthier L, Léonce S, Pierré A, Dufat H, Michel S..  (2014)  Synthesis, antitumor activity, and mechanism of action of benzo[b]chromeno[6,5-g][1,8]naphthyridin-7-one analogs of acronycine.,  57  (24): [PMID:25360689] [10.1021/jm500927d]

Source

Source(1):

• Scientific Literature