ID: ALA5269513

Max Phase: Preclinical

Molecular Formula: C18H14N4O

Molecular Weight: 302.34

Representations

Canonical SMILES:  Nc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O

Standard InChI:  InChI=1S/C18H14N4O/c19-10-5-6-15-13(9-10)11-7-8-22-17(16(11)20-15)21-14-4-2-1-3-12(14)18(22)23/h1-6,9,20H,7-8,19H2

Standard InChI Key:  ROZJKNASHFBEGF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 302.34

Molecular Weight (Monoisotopic): 302.1168

AlogP: 2.68

#Rotatable Bonds: 0

Polar Surface Area: 76.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.34

CX LogP: 2.08

CX LogD: 2.08

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.49

Np Likeness Score: -0.12

References

1. Mao J, Wang D, Xu P, Wang Y, Zhang H, Wang S, Xu F, Wang J, Zhang F..  (2022)  Structure-Based Drug Design and Synthesis of Novel N-Aryl-2,4-bithiazole-2-amine CYP1B1-Selective Inhibitors in Overcoming Taxol Resistance in A549 Cells.,  65  (24.0): [PMID:36512763] [10.1021/acs.jmedchem.2c01306]

Source

Source(1):

• Scientific Literature