ID: ALA3298871

Max Phase: Preclinical

Molecular Formula: C13H17Cl2NO

Molecular Weight: 237.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)C(C)NC2CC2)cc1Cl.Cl

Standard InChI:  InChI=1S/C13H16ClNO.ClH/c1-8-3-4-10(7-12(8)14)13(16)9(2)15-11-5-6-11;/h3-4,7,9,11,15H,5-6H2,1-2H3;1H

Standard InChI Key:  SWKNZNVQYXXKKN-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: 237.73

Molecular Weight (Monoisotopic): 237.0920

AlogP: 2.97

#Rotatable Bonds: 4

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.74

CX LogP: 3.19

CX LogD: 2.69

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.82

Np Likeness Score: -1.11

References

1. Blough BE, Landavazo A, Partilla JS, Baumann MH, Decker AM, Page KM, Rothman RB..  (2014)  Hybrid dopamine uptake blocker-serotonin releaser ligands: a new twist on transporter-focused therapeutics.,  5  (6): [PMID:24944732] [10.1021/ml500113s]

Source

Source(1):

• Scientific Literature