ID: ALA3298873

Max Phase: Preclinical

Molecular Formula: C10H13Cl2NO

Molecular Weight: 197.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(C)C(=O)c1cccc(Cl)c1.Cl

Standard InChI:  InChI=1S/C10H12ClNO.ClH/c1-7(12-2)10(13)8-4-3-5-9(11)6-8;/h3-7,12H,1-2H3;1H

Standard InChI Key:  QXEPSICDXPPHTO-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: 197.66

Molecular Weight (Monoisotopic): 197.0607

AlogP: 2.13

#Rotatable Bonds: 3

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: 7.95

CX LogP: 2.21

CX LogD: 1.55

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.75

Np Likeness Score: -0.72

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