SID496437

ID: ALA2003860

Chembl Id: CHEMBL2003860

Cas Number: 119464-32-3

PubChem CID: 365610

Max Phase: Preclinical

Molecular Formula: C24H30N4

Molecular Weight: 374.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cncc(C2c3[nH]c4ccccc4c3CCN2CCCN2CCCCC2)c1

Standard InChI:  InChI=1S/C24H30N4/c1-4-13-27(14-5-1)15-7-16-28-17-11-21-20-9-2-3-10-22(20)26-23(21)24(28)19-8-6-12-25-18-19/h2-3,6,8-10,12,18,24,26H,1,4-5,7,11,13-17H2

Standard InChI Key:  FOJAESRSRCGLSK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2003860

   1,2,3,4-Tetrahydro-2-(3-(1-piperidinyl)propyl)-1-(3-pyridinyl)-9H-pyrido(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: 374.53

Molecular Weight (Monoisotopic): 374.2470

AlogP: 4.39

#Rotatable Bonds: 5

Polar Surface Area: 35.16

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.36

CX LogP: 3.47

CX LogD: 1.51

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: -0.81

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays