SID499867

ID: ALA1981189

Chembl Id: CHEMBL1981189

PubChem CID: 11969933

Max Phase: Preclinical

Molecular Formula: C15H20ClNO3

Molecular Weight: 261.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C1O[C@@H](c2ccccc2)C[C@H]1CN1CCOCC1

Standard InChI:  InChI=1S/C15H19NO3.ClH/c17-15-13(11-16-6-8-18-9-7-16)10-14(19-15)12-4-2-1-3-5-12;/h1-5,13-14H,6-11H2;1H/t13-,14+;/m0./s1

Standard InChI Key:  CNJZINYOTQMUHK-LMRHVHIWSA-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: 261.32

Molecular Weight (Monoisotopic): 261.1365

AlogP: 1.62

#Rotatable Bonds: 3

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.08

CX LogP: 1.69

CX LogD: 1.52

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: 0.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays