2-(4-(Pyridin-4-yl)-1H-1,2,3-triazol-1-yl)-N-(thiazol-2-yl)-acetamide

ID: ALA4473351

Chembl Id: CHEMBL4473351

PubChem CID: 155536231

Max Phase: Preclinical

Molecular Formula: C12H10N6OS

Molecular Weight: 286.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(-c2ccncc2)nn1)Nc1nccs1

Standard InChI:  InChI=1S/C12H10N6OS/c19-11(15-12-14-5-6-20-12)8-18-7-10(16-17-18)9-1-3-13-4-2-9/h1-7H,8H2,(H,14,15,19)

Standard InChI Key:  TZDKUSLJUFFSNB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4473351

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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: 286.32

Molecular Weight (Monoisotopic): 286.0637

AlogP: 1.44

#Rotatable Bonds: 4

Polar Surface Area: 85.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.76

CX Basic pKa: 3.50

CX LogP: 1.09

CX LogD: 0.94

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -2.80

References

1. Zhao C, Huang D, Li R, Xu Y, Su S, Gu Q, Xu J..  (2019)  Identifying Novel Anti-Osteoporosis Leads with a Chemotype-Assembly Approach.,  62  (12): [PMID:31125222] [10.1021/acs.jmedchem.9b00517]

Source

Source(1):

• Scientific Literature