SID496055

ID: ALA2003717

Chembl Id: CHEMBL2003717

PubChem CID: 365303

Max Phase: Preclinical

Molecular Formula: C17H31ClN2O

Molecular Weight: 278.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC(O)C(CNC23CC4CC(CC(C4)C2)C3)C1.Cl

Standard InChI:  InChI=1S/C17H30N2O.ClH/c1-19-3-2-16(20)15(11-19)10-18-17-7-12-4-13(8-17)6-14(5-12)9-17;/h12-16,18,20H,2-11H2,1H3;1H

Standard InChI Key:  XQQXGQQJTBFLFY-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: 278.44

Molecular Weight (Monoisotopic): 278.2358

AlogP: 1.86

#Rotatable Bonds: 3

Polar Surface Area: 35.50

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.50

CX LogP: 1.23

CX LogD: -1.77

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: 0.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays