(2R)-2-amino-3-(1H-indol-3-yl)-N-[(E)-quinoxalin-6-ylmethyleneamino]propanamide

ID: ALA4463605

Chembl Id: CHEMBL4463605

Cas Number: 1173671-63-0

PubChem CID: 9552914

Max Phase: Preclinical

Molecular Formula: C20H18N6O

Molecular Weight: 358.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1

Standard InChI:  InChI=1S/C20H18N6O/c21-16(10-14-12-24-17-4-2-1-3-15(14)17)20(27)26-25-11-13-5-6-18-19(9-13)23-8-7-22-18/h1-9,11-12,16,24H,10,21H2,(H,26,27)/b25-11+/t16-/m1/s1

Standard InChI Key:  FGYHLIHEFHCMPP-FVWOBLMASA-N

Alternative Forms

1. Parent:

   

   ALA4463605

   Rhosin

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 358.41

Molecular Weight (Monoisotopic): 358.1542

AlogP: 2.13

#Rotatable Bonds: 5

Polar Surface Area: 109.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.67

CX Basic pKa: 7.60

CX LogP: 1.83

CX LogD: 1.42

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.37

Np Likeness Score: -0.88

References

1.  (2014)  Small-molecule inhibitors targeting g-protein-coupled rho guanine nucleotide exchange factors, 

Source

Source(1):

• Patent Bioactivity Data