SID14727735

ID: ALA1385576

Chembl Id: CHEMBL1385576

PubChem CID: 9549683

Max Phase: Preclinical

Molecular Formula: C17H18ClN5O2

Molecular Weight: 323.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Nc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2ccccc12

Standard InChI:  InChI=1S/C17H17N5O2.ClH/c18-15-12-4-1-2-5-13(12)19-17(20-15)22-9-7-21(8-10-22)16(23)14-6-3-11-24-14;/h1-6,11H,7-10H2,(H2,18,19,20);1H

Standard InChI Key:  HAEUKYJSFFVDNM-UHFFFAOYSA-N

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: 323.36

Molecular Weight (Monoisotopic): 323.1382

AlogP: 1.77

#Rotatable Bonds: 2

Polar Surface Area: 88.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.61

CX LogP: 1.97

CX LogD: 1.90

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -1.68

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays