4-(4-Chloro-2-fluorophenyl)-N-(4-morpholinophenyl)-(2,4'-bithiazol)-2'-amine

ID: ALA5266418

Chembl Id: CHEMBL5266418

Max Phase: Preclinical

Molecular Formula: C22H18ClFN4OS2

Molecular Weight: 473.00

Names and Identifiers

Canonical SMILES:  Fc1cc(Cl)ccc1-c1csc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)n1

Standard InChI:  InChI=1S/C22H18ClFN4OS2/c23-14-1-6-17(18(24)11-14)19-12-30-21(26-19)20-13-31-22(27-20)25-15-2-4-16(5-3-15)28-7-9-29-10-8-28/h1-6,11-13H,7-10H2,(H,25,27)

Standard InChI Key:  CSPUPGNBRAIDFV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266418

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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: 473.00

Molecular Weight (Monoisotopic): 472.0595

AlogP: 6.31

#Rotatable Bonds: 5

Polar Surface Area: 50.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.44

CX LogP: 6.49

CX LogD: 6.49

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -2.24

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