SID14743349

ID: ALA1432243

Chembl Id: CHEMBL1432243

PubChem CID: 3800606

Max Phase: Preclinical

Molecular Formula: C23H23N5O3

Molecular Weight: 417.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12

Standard InChI:  InChI=1S/C23H23N5O3/c1-13(2)10-25-23(29)19-20-22(27-16-6-4-3-5-15(16)26-20)28(21(19)24)11-14-7-8-17-18(9-14)31-12-30-17/h3-9,13H,10-12,24H2,1-2H3,(H,25,29)

Standard InChI Key:  NGMDGQSGCZAQOL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1432243

   2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylpropyl)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: 417.47

Molecular Weight (Monoisotopic): 417.1801

AlogP: 3.33

#Rotatable Bonds: 5

Polar Surface Area: 104.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.31

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -1.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays