ID: ALA3298865

Max Phase: Preclinical

Molecular Formula: C12H15BrClNO

Molecular Weight: 268.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(NC1CC1)C(=O)c1cccc(Br)c1.Cl

Standard InChI:  InChI=1S/C12H14BrNO.ClH/c1-8(14-11-5-6-11)12(15)9-3-2-4-10(13)7-9;/h2-4,7-8,11,14H,5-6H2,1H3;1H

Standard InChI Key:  RRCPPJSKVGNERA-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: 268.15

Molecular Weight (Monoisotopic): 267.0259

AlogP: 2.77

#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: 7.73

CX LogP: 2.84

CX LogD: 2.35

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.85

Np Likeness Score: -0.81

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