ID: ALA567480

Max Phase: Preclinical

Molecular Formula: C12H16ClNO

Molecular Weight: 225.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCNC(C)C(=O)c1cccc(Cl)c1

Standard InChI:  InChI=1S/C12H16ClNO/c1-3-7-14-9(2)12(15)10-5-4-6-11(13)8-10/h4-6,8-9,14H,3,7H2,1-2H3

Standard InChI Key:  PJSOCXYIJJIWHO-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: 225.72

Molecular Weight (Monoisotopic): 225.0920

AlogP: 2.91

#Rotatable Bonds: 5

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: 8.19

CX LogP: 3.09

CX LogD: 2.24

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.78

Np Likeness Score: -0.91

References

1. Carroll FI, Blough BE, Abraham P, Mills AC, Holleman JA, Wolckenhauer SA, Decker AM, Landavazo A, McElroy KT, Navarro HA, Gatch MB, Forster MJ..  (2009)  Synthesis and biological evaluation of bupropion analogues as potential pharmacotherapies for cocaine addiction.,  52  (21): [PMID:19821577] [10.1021/jm901189z]

2. 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