ID: ALA4793492

Max Phase: Preclinical

Molecular Formula: C21H21N3O2S

Molecular Weight: 379.49

Molecule Type: Unknown

Representations

Canonical SMILES:  N[C@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1

Standard InChI:  InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/b18-12-/t16-/m0/s1

Standard InChI Key:  MCUJKPPARUPFJM-JIHKLPAASA-N

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

Properties

Molecular Weight: 379.49

Molecular Weight (Monoisotopic): 379.1354

AlogP: 3.61

#Rotatable Bonds: 3

Polar Surface Area: 75.43

Molecular Species: ZWITTERION

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.20

CX Basic pKa: 9.87

CX LogP: 1.40

CX LogD: 1.38

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.80

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