2-((4-hydroxy-1-methylpiperidin-4-yl)methylamino)-5-((2-(4-(trifluoromethoxy)phenyl)thiazol-4-yl)methylene)thiazol-4(5H)-one

ID: ALA4783323

Chembl Id: CHEMBL4783323

PubChem CID: 162665595

Max Phase: Preclinical

Molecular Formula: C21H21F3N4O3S2

Molecular Weight: 498.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCC(O)(CNC2=NC(=O)/C(=C/c3csc(-c4ccc(OC(F)(F)F)cc4)n3)S2)CC1

Standard InChI:  InChI=1S/C21H21F3N4O3S2/c1-28-8-6-20(30,7-9-28)12-25-19-27-17(29)16(33-19)10-14-11-32-18(26-14)13-2-4-15(5-3-13)31-21(22,23)24/h2-5,10-11,30H,6-9,12H2,1H3,(H,25,27,29)/b16-10-

Standard InChI Key:  MHTMKEIVWWFYRW-YBEGLDIGSA-N

Alternative Forms

1. Parent:

   

   ALA4783323

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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: 498.55

Molecular Weight (Monoisotopic): 498.1007

AlogP: 3.73

#Rotatable Bonds: 5

Polar Surface Area: 87.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.12

CX LogP: 3.35

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -1.26

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