SID494088

ID: ALA2004084

Chembl Id: CHEMBL2004084

PubChem CID: 11969854

Max Phase: Preclinical

Molecular Formula: C17H23ClN2O2

Molecular Weight: 286.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C1Cc2c([nH]c3ccccc23)[C@H](CC(C)C)N1.Cl

Standard InChI:  InChI=1S/C17H22N2O2.ClH/c1-10(2)8-14-16-12(9-15(18-14)17(20)21-3)11-6-4-5-7-13(11)19-16;/h4-7,10,14-15,18-19H,8-9H2,1-3H3;1H/t14-,15?;/m0./s1

Standard InChI Key:  AMHPROCTEFVFQH-QDVCFFRGSA-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: 286.38

Molecular Weight (Monoisotopic): 286.1681

AlogP: 2.94

#Rotatable Bonds: 3

Polar Surface Area: 54.12

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.53

CX LogP: 3.10

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: 0.63

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays