3-(2'-((3,5-Dimethoxyphenyl)amino)-(2,4'-bithiazol)-4-yl)benzonitrile

ID: ALA5270385

Chembl Id: CHEMBL5270385

Max Phase: Preclinical

Molecular Formula: C21H16N4O2S2

Molecular Weight: 420.52

Names and Identifiers

Canonical SMILES:  COc1cc(Nc2nc(-c3nc(-c4cccc(C#N)c4)cs3)cs2)cc(OC)c1

Standard InChI:  InChI=1S/C21H16N4O2S2/c1-26-16-7-15(8-17(9-16)27-2)23-21-25-19(12-29-21)20-24-18(11-28-20)14-5-3-4-13(6-14)10-22/h3-9,11-12H,1-2H3,(H,23,25)

Standard InChI Key:  PTWISZOIGQGSSY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270385

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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

Calculated Properties

Molecular Weight: 420.52

Molecular Weight (Monoisotopic): 420.0715

AlogP: 5.57

#Rotatable Bonds: 6

Polar Surface Area: 80.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.23

CX Basic pKa: 1.25

CX LogP: 5.40

CX LogD: 5.40

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -1.80

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