SID22403627

ID: ALA1407037

Chembl Id: CHEMBL1407037

PubChem CID: 5033819

Max Phase: Preclinical

Molecular Formula: C21H18N4O4S

Molecular Weight: 422.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc(-c2ccccn2)cs1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1

Standard InChI:  InChI=1S/C21H18N4O4S/c26-19-9-13(11-25(19)14-4-5-17-18(10-14)29-8-7-28-17)20(27)24-21-23-16(12-30-21)15-3-1-2-6-22-15/h1-6,10,12-13H,7-9,11H2,(H,23,24,27)

Standard InChI Key:  IANKKUUQOWXLNS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1407037

   1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrrolidine-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: 422.47

Molecular Weight (Monoisotopic): 422.1049

AlogP: 2.97

#Rotatable Bonds: 4

Polar Surface Area: 93.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.90

CX Basic pKa: 1.15

CX LogP: 2.17

CX LogD: 2.06

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -2.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays