ID: ALA5272384

Max Phase: Preclinical

Molecular Formula: C17H19N5S2

Molecular Weight: 357.51

Representations

Canonical SMILES:  CN1CCN(c2ccc(Nc3nc(-c4nccs4)cs3)cc2)CC1

Standard InChI:  InChI=1S/C17H19N5S2/c1-21-7-9-22(10-8-21)14-4-2-13(3-5-14)19-17-20-15(12-24-17)16-18-6-11-23-16/h2-6,11-12H,7-10H2,1H3,(H,19,20)

Standard InChI Key:  MDHJPRBQXHZTDH-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: 357.51

Molecular Weight (Monoisotopic): 357.1082

AlogP: 3.76

#Rotatable Bonds: 4

Polar Surface Area: 44.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.96

CX LogP: 3.78

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -2.22

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