SID856887

ID: ALA1499903

Chembl Id: CHEMBL1499903

PubChem CID: 658245

Max Phase: Preclinical

Molecular Formula: C24H28N4O

Molecular Weight: 388.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1

Standard InChI:  InChI=1S/C24H28N4O/c1-17(2)24(29)28-14-12-27(13-15-28)23-21(16-25)19-10-6-7-11-20(19)22(26-23)18-8-4-3-5-9-18/h3-5,8-9,17H,6-7,10-15H2,1-2H3

Standard InChI Key:  ZEBRMTVTXWFYBM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1499903

   3-[4-(2-Methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-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: 388.52

Molecular Weight (Monoisotopic): 388.2263

AlogP: 3.80

#Rotatable Bonds: 3

Polar Surface Area: 60.23

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.40

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.80

Np Likeness Score: -1.47

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays