1-(2-(3-fluorophenyl)-4-hydroxythiazol-5-yl)propan-1-one

ID: ALA5269673

Chembl Id: CHEMBL5269673

Max Phase: Preclinical

Molecular Formula: C12H10FNO2S

Molecular Weight: 251.28

Names and Identifiers

Canonical SMILES:  CCC(=O)c1sc(-c2cccc(F)c2)nc1O

Standard InChI:  InChI=1S/C12H10FNO2S/c1-2-9(15)10-11(16)14-12(17-10)7-4-3-5-8(13)6-7/h3-6,16H,2H2,1H3

Standard InChI Key:  ANUOYWLYYBOAMH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269673

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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: 251.28

Molecular Weight (Monoisotopic): 251.0416

AlogP: 3.25

#Rotatable Bonds: 3

Polar Surface Area: 50.19

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.76

CX Basic pKa: ┄

CX LogP: 4.13

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.85

Np Likeness Score: -1.68

References

1. Bianchini G, Tomassetti M, Lillini S, Sirico A, Bovolenta S, Za L, Liberati C, Novelli R, Aramini A..  (2021)  Discovery of Novel TRPM8 Blockers Suitable for the Treatment of Somatic and Ocular Painful Conditions: A Journey through pK_a and LogD Modulation.,  64  (22): [PMID:34762442] [10.1021/acs.jmedchem.1c01647]

Source

Source(1):

• Scientific Literature