ID: ALA9068

Max Phase: Preclinical

Molecular Formula: C12H15N

Molecular Weight: 173.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C=C(CNC)Cc1ccccc1

Standard InChI:  InChI=1S/C12H15N/c1-3-11(10-13-2)9-12-7-5-4-6-8-12/h4-8,13H,1,9-10H2,2H3

Standard InChI Key:  ICYCCDCKMJABTK-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: 173.26

Molecular Weight (Monoisotopic): 173.1204

AlogP: 2.16

#Rotatable Bonds: 4

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.12

CX LogP: 2.60

CX LogD: 0.88

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.69

Np Likeness Score: 0.04

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