ID: ALA3298872

Max Phase: Preclinical

Molecular Formula: C9H13Cl2N

Molecular Weight: 169.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(N)Cc1cccc(Cl)c1.Cl

Standard InChI:  InChI=1S/C9H12ClN.ClH/c1-7(11)5-8-3-2-4-9(10)6-8;/h2-4,6-7H,5,11H2,1H3;1H

Standard InChI Key:  FTQFHXURUUGDCN-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: 169.65

Molecular Weight (Monoisotopic): 169.0658

AlogP: 2.23

#Rotatable Bonds: 2

Polar Surface Area: 26.02

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.99

CX LogP: 2.41

CX LogD: -0.05

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.72

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