4-[2-[(2E)-2-[[4-(4-cyanophenoxy)phenyl]methylene]hydrazino]thiazol-4-yl]benzonitrile

ID: ALA5176201

Chembl Id: CHEMBL5176201

PubChem CID: 168273078

Max Phase: Preclinical

Molecular Formula: C24H15N5OS

Molecular Weight: 421.49

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(Oc2ccc(/C=N/Nc3nc(-c4ccc(C#N)cc4)cs3)cc2)cc1

Standard InChI:  InChI=1S/C24H15N5OS/c25-13-17-1-7-20(8-2-17)23-16-31-24(28-23)29-27-15-19-5-11-22(12-6-19)30-21-9-3-18(14-26)4-10-21/h1-12,15-16H,(H,28,29)/b27-15+

Standard InChI Key:  XSCIYZSJEUIWNK-JFLMPSFJSA-N

Alternative Forms

1. Parent:

   

   ALA5176201

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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: 421.49

Molecular Weight (Monoisotopic): 421.0997

AlogP: 5.79

#Rotatable Bonds: 6

Polar Surface Area: 94.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.86

CX Basic pKa: 4.96

CX LogP: 6.39

CX LogD: 6.38

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: -1.64

References

1. Wan Y, Long J, Gao H, Tang Z..  (2021)  2-Aminothiazole: A privileged scaffold for the discovery of anti-cancer agents.,  210  [PMID:33148490] [10.1016/j.ejmech.2020.112953]

2. Sharma PC, Bansal KK, Sharma A, Sharma D, Deep A..  (2020)  Thiazole-containing compounds as therapeutic targets for cancer therapy.,  188  [PMID:31926469] [10.1016/j.ejmech.2019.112016]

Source

Source(1):

• Scientific Literature