SID496428

ID: ALA1984862

Chembl Id: CHEMBL1984862

PubChem CID: 365601

Max Phase: Preclinical

Molecular Formula: C28H31N5

Molecular Weight: 437.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(N2CCN(CCN3CCc4c([nH]c5ccccc45)C3c3cccnc3)CC2)cc1

Standard InChI:  InChI=1S/C28H31N5/c1-2-8-23(9-3-1)32-18-15-31(16-19-32)17-20-33-14-12-25-24-10-4-5-11-26(24)30-27(25)28(33)22-7-6-13-29-21-22/h1-11,13,21,28,30H,12,14-20H2

Standard InChI Key:  ZYQYXIGIRBGVPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1984862

   2-[2-(4-Phenylpiperazin-1-yl)ethyl]-1-(3-pyridyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

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: 437.59

Molecular Weight (Monoisotopic): 437.2579

AlogP: 4.33

#Rotatable Bonds: 5

Polar Surface Area: 38.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.62

CX LogP: 4.30

CX LogD: 3.87

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -1.00

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays