SID57257030

ID: ALA3211778

Chembl Id: CHEMBL3211778

PubChem CID: 6908726

Max Phase: Preclinical

Molecular Formula: C13H10N2O3S

Molecular Weight: 274.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccsc1)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C13H10N2O3S/c16-13(15-14-6-9-3-4-19-7-9)10-1-2-11-12(5-10)18-8-17-11/h1-7H,8H2,(H,15,16)/b14-6+

Standard InChI Key:  LEAYGBWDTRMGPE-MKMNVTDBSA-N

Alternative Forms

1. Parent:

   

   ALA3211778

   N-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-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: 274.30

Molecular Weight (Monoisotopic): 274.0412

AlogP: 2.24

#Rotatable Bonds: 3

Polar Surface Area: 59.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.25

CX Basic pKa: 0.78

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -2.06

References

1. PubChem BioAssay data set, 

2. Thota S, Rodrigues DA, Pinheiro PSM, Lima LM, Fraga CAM, Barreiro EJ..  (2018)  N-Acylhydrazones as drugs.,  28  (17): [PMID:30006065] [10.1016/j.bmcl.2018.07.015]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays