ID: ALA4592916

Max Phase: Preclinical

Molecular Formula: C13H2Cl2N4O

Molecular Weight: 301.09

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1nc2c(nc1C#N)-c1cc(Cl)c(Cl)cc1C2=O

Standard InChI:  InChI=1S/C13H2Cl2N4O/c14-7-1-5-6(2-8(7)15)13(20)12-11(5)18-9(3-16)10(4-17)19-12/h1-2H

Standard InChI Key:  LSHMGTQLFYHBRL-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: 301.09

Molecular Weight (Monoisotopic): 299.9606

AlogP: 2.74

#Rotatable Bonds: 0

Polar Surface Area: 90.43

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.64

Np Likeness Score: -0.60

References

1. Wu X, Li X, Li Z, Yu Y, You Q, Zhang X..  (2018)  Discovery of Nonquinone Substrates for NAD(P)H: Quinone Oxidoreductase 1 (NQO1) as Effective Intracellular ROS Generators for the Treatment of Drug-Resistant Non-Small-Cell Lung Cancer.,  61  (24): [PMID:30508483] [10.1021/acs.jmedchem.8b01424]

Source

Source(1):

• Scientific Literature