ID: ALA4470176

Max Phase: Preclinical

Molecular Formula: C29H34ClN5O2

Molecular Weight: 520.08

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(CCN(C)C)CC4)c3)c2c1

Standard InChI:  InChI=1S/C29H34ClN5O2/c1-33(2)10-11-34-12-14-35(15-13-34)19-20-16-22(5-9-28(20)36)31-29-24-7-4-21(30)17-27(24)32-26-8-6-23(37-3)18-25(26)29/h4-9,16-18,36H,10-15,19H2,1-3H3,(H,31,32)

Standard InChI Key:  SMEFQJGKKXYNAS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 520.08

Molecular Weight (Monoisotopic): 519.2401

AlogP: 5.18

#Rotatable Bonds: 8

Polar Surface Area: 64.10

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.73

CX Basic pKa: 8.78

CX LogP: 4.56

CX LogD: 2.45

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: -1.12

References

1. Elmenoufy AH, Gentile F, Jay D, Karimi-Busheri F, Yang X, Soueidan OM, Weilbeer C, Mani RS, Barakat KH, Tuszynski JA, Weinfeld M, West FG..  (2019)  Targeting DNA Repair in Tumor Cells via Inhibition of ERCC1-XPF.,  62  (17): [PMID:31369707] [10.1021/acs.jmedchem.9b00326]

Source

Source(1):

• Scientific Literature