SID22406031

ID: ALA1393934

Chembl Id: CHEMBL1393934

Cas Number: 622803-49-0

PubChem CID: 4089972

Max Phase: Preclinical

Molecular Formula: C23H21N3O2S

Molecular Weight: 403.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1sc(NC(=O)c2ccco2)c(C(Nc2ccccn2)c2ccccc2)c1C

Standard InChI:  InChI=1S/C23H21N3O2S/c1-15-16(2)29-23(26-22(27)18-11-8-14-28-18)20(15)21(17-9-4-3-5-10-17)25-19-12-6-7-13-24-19/h3-14,21H,1-2H3,(H,24,25)(H,26,27)

Standard InChI Key:  GFNFWIFDCQRLCA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1393934

   N-{4,5-dimethyl-3-[phenyl(2-pyridinylamino)methyl]-2-thienyl}-2-furamide

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: 403.51

Molecular Weight (Monoisotopic): 403.1354

AlogP: 5.81

#Rotatable Bonds: 6

Polar Surface Area: 67.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.17

CX Basic pKa: 6.52

CX LogP: 5.59

CX LogD: 5.54

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -1.75

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays