ID: ALA3298870

Max Phase: Preclinical

Molecular Formula: C12H14Cl3NO

Molecular Weight: 258.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(NC1CC1)C(=O)c1ccc(Cl)c(Cl)c1.Cl

Standard InChI:  InChI=1S/C12H13Cl2NO.ClH/c1-7(15-9-3-4-9)12(16)8-2-5-10(13)11(14)6-8;/h2,5-7,9,15H,3-4H2,1H3;1H

Standard InChI Key:  FLUCPARIPICTSF-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: 258.15

Molecular Weight (Monoisotopic): 257.0374

AlogP: 3.32

#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: 7.69

CX LogP: 3.28

CX LogD: 2.81

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: -1.00

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