SID3716055

ID: ALA1366289

Chembl Id: CHEMBL1366289

PubChem CID: 2089966

Max Phase: Preclinical

Molecular Formula: C22H17N3O4S

Molecular Weight: 419.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c2ccccc2c2cc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)sc21

Standard InChI:  InChI=1S/C22H17N3O4S/c1-24-16-8-4-2-6-13(16)14-10-18(30-21(14)24)22(28)29-12-20(27)25-11-19(26)23-15-7-3-5-9-17(15)25/h2-10H,11-12H2,1H3,(H,23,26)

Standard InChI Key:  NCICBKOUGMFPRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1366289

   [2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylthieno[2,3-b]indole-2-carboxylate

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: 419.46

Molecular Weight (Monoisotopic): 419.0940

AlogP: 3.54

#Rotatable Bonds: 3

Polar Surface Area: 80.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.31

CX Basic pKa: ┄

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -1.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays