ID: ALA1729263

Max Phase: Preclinical

Molecular Formula: C21H24ClN3O2

Molecular Weight: 385.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccc(Cl)cc1)NCC(=O)N1CCN(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C21H24ClN3O2/c22-19-8-6-17(7-9-19)14-20(26)23-15-21(27)25-12-10-24(11-13-25)16-18-4-2-1-3-5-18/h1-9H,10-16H2,(H,23,26)

Standard InChI Key:  XSDSWPTTXCRLRC-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

Properties

Molecular Weight: 385.89

Molecular Weight (Monoisotopic): 385.1557

AlogP: 2.34

#Rotatable Bonds: 6

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.72

CX Basic pKa: 6.99

CX LogP: 2.32

CX LogD: 2.18

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.83

Np Likeness Score: -1.67

References

1. PubChem BioAssay data set, 

2. Lee K, Ren T, Côté M, Gholamreza B, Misasi J, Bruchez A, Cunningham J..  (2013)  Inhibition of Ebola Virus Infection: Identification of Niemann-Pick C1 as the Target by Optimization of a Chemical Probe.,  4  (2): [PMID:23526644] [10.1021/ml300370k]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays