ID: ALA276375

Max Phase: Preclinical

Molecular Formula: C13H17N

Molecular Weight: 187.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC=C=CCN(C)Cc1ccccc1

Standard InChI:  InChI=1S/C13H17N/c1-3-4-8-11-14(2)12-13-9-6-5-7-10-13/h3,5-10H,11-12H2,1-2H3

Standard InChI Key:  XVHFYIVMBDAHOJ-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: 187.29

Molecular Weight (Monoisotopic): 187.1361

AlogP: 2.85

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.06

CX LogP: 3.27

CX LogD: 2.52

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.66

Np Likeness Score: -0.46

References

1. Sahlberg C, Ross SB, Fagervall I, Ask AL, Claesson A..  (1983)  Synthesis and monoamine oxidase inhibitory activities of alpha-allenic amines in vivo and in vitro. Different activities of two enantiomeric allenes.,  26  (7): [PMID:6864731] [10.1021/jm00361a017]

Source

Source(1):

• Scientific Literature