2-(3-hydroxy-2,2-dimethylpropylamino)-5-((2-(2-hydroxyphenyl)thiazol-4-yl)methylene)thiazol-4(5H)-one

ID: ALA4777003

Chembl Id: CHEMBL4777003

PubChem CID: 162642880

Max Phase: Preclinical

Molecular Formula: C18H19N3O3S2

Molecular Weight: 389.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(CO)CNC1=NC(=O)/C(=C/c2csc(-c3ccccc3O)n2)S1

Standard InChI:  InChI=1S/C18H19N3O3S2/c1-18(2,10-22)9-19-17-21-15(24)14(26-17)7-11-8-25-16(20-11)12-5-3-4-6-13(12)23/h3-8,22-23H,9-10H2,1-2H3,(H,19,21,24)/b14-7-

Standard InChI Key:  MEWSUMCMVQTLCK-AUWJEWJLSA-N

Alternative Forms

1. Parent:

   

   ALA4777003

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 389.50

Molecular Weight (Monoisotopic): 389.0868

AlogP: 3.09

#Rotatable Bonds: 5

Polar Surface Area: 94.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.80

CX Basic pKa: 2.55

CX LogP: 2.70

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -0.89

References

1. Quevedo CE,Bataille CJR,Byrne S,Durbin M,Elkins J,Guillermo A,Jones AM,Knapp S,Nadali A,Walker RG,Wilkinson IVL,Wynne GM,Davies SG,Russell AJ.  (2020)  Aminothiazolones as potent, selective and cell active inhibitors of the PIM kinase family.,  28  (22): [PMID:33128909] [10.1016/j.bmc.2020.115724]

Source

Source(1):

• Scientific Literature