SID51086318

ID: ALA1578367

Chembl Id: CHEMBL1578367

Cas Number: 894007-86-4

PubChem CID: 7207150

Max Phase: Preclinical

Molecular Formula: C18H16N4O3S

Molecular Weight: 368.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1

Standard InChI:  InChI=1S/C18H16N4O3S/c1-12(23)19-13-4-2-5-14(10-13)20-17(24)11-26-18-8-7-15(21-22-18)16-6-3-9-25-16/h2-10H,11H2,1H3,(H,19,23)(H,20,24)

Standard InChI Key:  POFDFBQBTLTLNB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1578367

   N-(3-acetamidophenyl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide

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: 368.42

Molecular Weight (Monoisotopic): 368.0943

AlogP: 3.43

#Rotatable Bonds: 6

Polar Surface Area: 97.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.32

CX Basic pKa: 0.40

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: -2.23

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays