SID863547

ID: ALA1431881

Chembl Id: CHEMBL1431881

Cas Number: 848735-71-7

PubChem CID: 664798

Max Phase: Preclinical

Molecular Formula: C17H18N4O2

Molecular Weight: 310.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCn1c(N)c(C(=O)OCCC)c2nc3ccccc3nc21

Standard InChI:  InChI=1S/C17H18N4O2/c1-3-9-21-15(18)13(17(22)23-10-4-2)14-16(21)20-12-8-6-5-7-11(12)19-14/h3,5-8H,1,4,9-10,18H2,2H3

Standard InChI Key:  BYXJBDXQEXTHAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1431881

   Propyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-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: 310.36

Molecular Weight (Monoisotopic): 310.1430

AlogP: 2.92

#Rotatable Bonds: 5

Polar Surface Area: 83.03

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.39

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -1.19

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays