ID: ALA2443330

Max Phase: Preclinical

Molecular Formula: C20H15N3O5S

Molecular Weight: 409.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)n2ccc3ccnc(-c4ccc([N+](=O)[O-])cc4)c32)cc1

Standard InChI:  InChI=1S/C20H15N3O5S/c1-28-17-6-8-18(9-7-17)29(26,27)22-13-11-15-10-12-21-19(20(15)22)14-2-4-16(5-3-14)23(24)25/h2-13H,1H3

Standard InChI Key:  CRYLYUNOIBYGKU-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: 409.42

Molecular Weight (Monoisotopic): 409.0732

AlogP: 3.86

#Rotatable Bonds: 5

Polar Surface Area: 104.33

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.83

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: -1.10

References

1. Lee HY, Pan SL, Su MC, Liu YM, Kuo CC, Chang YT, Wu JS, Nien CY, Mehndiratta S, Chang CY, Wu SY, Lai MJ, Chang JY, Liou JP..  (2013)  Furanylazaindoles: potent anticancer agents in vitro and in vivo.,  56  (20): [PMID:24106982] [10.1021/jm4011115]

Source

Source(1):

• Scientific Literature