SID49723702

ID: ALA1548334

Chembl Id: CHEMBL1548334

PubChem CID: 20912338

Max Phase: Preclinical

Molecular Formula: C29H40N8O

Molecular Weight: 516.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCN1CCN(c2ccccc2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1

Standard InChI:  InChI=1S/C29H40N8O/c38-29(30-13-8-14-34-17-19-35(20-18-34)24-10-3-1-4-11-24)23-9-7-15-36(21-23)27-26-28(32-22-31-27)37-16-6-2-5-12-25(37)33-26/h1,3-4,10-11,22-23H,2,5-9,12-21H2,(H,30,38)

Standard InChI Key:  QMWUQAFVTZHHLF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1548334

   1-{6H,7H,8H,9H,10H-Azepino[2,1-H]purin-4-YL}-N-[3-(4-phenylpiperazin-1-YL)propyl]piperidine-3-carboxamide

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: 516.69

Molecular Weight (Monoisotopic): 516.3325

AlogP: 3.10

#Rotatable Bonds: 7

Polar Surface Area: 82.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.90

CX LogP: 3.33

CX LogD: 2.71

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.48

Np Likeness Score: -1.70

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays