SID851331

ID: ALA1601364

Chembl Id: CHEMBL1601364

PubChem CID: 653902

Max Phase: Preclinical

Molecular Formula: C15H12N2O3S

Molecular Weight: 300.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2sccc21

Standard InChI:  InChI=1S/C15H12N2O3S/c1-17-10-4-5-21-14(10)7-11(17)15(18)16-9-2-3-12-13(6-9)20-8-19-12/h2-7H,8H2,1H3,(H,16,18)

Standard InChI Key:  KKJIECGDFVUIQK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1601364

   N-(1,3-benzodioxol-5-yl)-4-methylthieno[3,2-b]pyrrole-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: 300.34

Molecular Weight (Monoisotopic): 300.0569

AlogP: 3.22

#Rotatable Bonds: 2

Polar Surface Area: 52.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -1.88

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays