ID: ALA3298864

Max Phase: Preclinical

Molecular Formula: C11H14ClNO

Molecular Weight: 211.69

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H14ClNO/c1-3-13-8(2)11(14)9-5-4-6-10(12)7-9/h4-8,13H,3H2,1-2H3

Standard InChI Key:  ZMJIUWPWADQNLC-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: 211.69

Molecular Weight (Monoisotopic): 211.0764

AlogP: 2.52

#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: 8.03

CX LogP: 2.57

CX LogD: 1.84

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.78

Np Likeness Score: -0.80

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