ID: ALA2028089

Max Phase: Preclinical

Molecular Formula: C15H19NO4

Molecular Weight: 187.29

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H17N.C2H2O4/c1-3-4-8-11-14(2)12-13-9-6-5-7-10-13;3-1(4)2(5)6/h3,5-10H,11-12H2,1-2H3;(H,3,4)(H,5,6)

Standard InChI Key:  CKRHSNRYJUZWNK-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]

2. 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]

3. Smith RA, White RL, Krantz A..  (1988)  Stereoisomers of allenic amines as inactivators of monoamine oxidase type B. Stereochemical probes of the active site.,  31  (8): [PMID:3397993] [10.1021/jm00403a012]

4. Smith RA, White RL, Krantz A..  (1988)  Stereoisomers of allenic amines as inactivators of monoamine oxidase type B. Stereochemical probes of the active site.,  31  (8): [PMID:3397993] [10.1021/jm00403a012]

Source

Source(1):

• Scientific Literature