ID: ALA5270827

Max Phase: Preclinical

Molecular Formula: C16H17N5S2

Molecular Weight: 343.48

Representations

Canonical SMILES:  c1csc(-c2csc(Nc3ccc(N4CCNCC4)cc3)n2)n1

Standard InChI:  InChI=1S/C16H17N5S2/c1-3-13(21-8-5-17-6-9-21)4-2-12(1)19-16-20-14(11-23-16)15-18-7-10-22-15/h1-4,7,10-11,17H,5-6,8-9H2,(H,19,20)

Standard InChI Key:  ICIKRKKQHLPMTG-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: 343.48

Molecular Weight (Monoisotopic): 343.0925

AlogP: 3.42

#Rotatable Bonds: 4

Polar Surface Area: 53.08

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.92

CX LogP: 3.40

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -2.13

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