6-(4-methoxyphenyl)-10-methyl-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carbonitrile

ID: ALA3287004

Chembl Id: CHEMBL3287004

PubChem CID: 90036215

Max Phase: Preclinical

Molecular Formula: C20H17N3O2

Molecular Weight: 331.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(C#N)cc3c(C)c4n(c23)CCNC4=O)cc1

Standard InChI:  InChI=1S/C20H17N3O2/c1-12-16-9-13(11-21)10-17(14-3-5-15(25-2)6-4-14)19(16)23-8-7-22-20(24)18(12)23/h3-6,9-10H,7-8H2,1-2H3,(H,22,24)

Standard InChI Key:  DRICTVIAMIAFFG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3287004

   6-(4-Methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

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: 331.38

Molecular Weight (Monoisotopic): 331.1321

AlogP: 3.24

#Rotatable Bonds: 2

Polar Surface Area: 67.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -0.59

References

1. Blass B..  (2014)  Piperazion[1,2-A]indol-1-ones and [1,4]Diazepino[1,2-A]indol-1-ones.,  5  (6): [PMID:24944731] [10.1021/ml500148y]

Source

Source(1):

• Scientific Literature