ID: ALA3298875

Max Phase: Preclinical

Molecular Formula: C11H15NO

Molecular Weight: 177.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(NC)C(=O)c1ccccc1

Standard InChI:  InChI=1S/C11H15NO/c1-3-10(12-2)11(13)9-7-5-4-6-8-9/h4-8,10,12H,3H2,1-2H3

Standard InChI Key:  DDPMGIMJSRUULN-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 177.25

Molecular Weight (Monoisotopic): 177.1154

AlogP: 1.87

#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: 8.18

CX LogP: 2.13

CX LogD: 1.29

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.71

Np Likeness Score: -0.05

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