N-(4-cyclopropylthiazol-2-yl)furan-3-carboxamide

ID: ALA3747370

Chembl Id: CHEMBL3747370

Cas Number: 1090430-20-8

PubChem CID: 32867716

Max Phase: Preclinical

Molecular Formula: C11H10N2O2S

Molecular Weight: 234.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc(C2CC2)cs1)c1ccoc1

Standard InChI:  InChI=1S/C11H10N2O2S/c14-10(8-3-4-15-5-8)13-11-12-9(6-16-11)7-1-2-7/h3-7H,1-2H2,(H,12,13,14)

Standard InChI Key:  CDFMVMDCZRHFPF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3747370

   N-(4-cyclopropyl-1,3-thiazol-2-yl)furan-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 234.28

Molecular Weight (Monoisotopic): 234.0463

AlogP: 2.87

#Rotatable Bonds: 3

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.30

CX Basic pKa: ┄

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.89

Np Likeness Score: -1.75

References

1. Ranganathan A, Stoddart LA, Hill SJ, Carlsson J..  (2015)  Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models.,  58  (24): [PMID:26592528] [10.1021/acs.jmedchem.5b01120]

Source

Source(1):

• Scientific Literature