SID861879

ID: ALA1605094

Chembl Id: CHEMBL1605094

Cas Number: 578699-13-5

PubChem CID: 663108

Max Phase: Preclinical

Molecular Formula: C20H27N5O2

Molecular Weight: 369.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCCn1c(N)c(C(=O)NCCC(C)C)c2nc3ccccc3nc21

Standard InChI:  InChI=1S/C20H27N5O2/c1-13(2)9-10-22-20(26)16-17-19(25(18(16)21)11-6-12-27-3)24-15-8-5-4-7-14(15)23-17/h4-5,7-8,13H,6,9-12,21H2,1-3H3,(H,22,26)

Standard InChI Key:  FAZAOASEFRPREN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1605094

   2-amino-1-(3-methoxypropyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-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: 369.47

Molecular Weight (Monoisotopic): 369.2165

AlogP: 2.98

#Rotatable Bonds: 8

Polar Surface Area: 95.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.37

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3.  (2015)  Compounds and methods for treating tuberculosis infection, 

Source

Source(2):

• PubChem BioAssays
• BindingDB Database