ID: ALA343006

Max Phase: Preclinical

Molecular Formula: C19H24N2O2

Molecular Weight: 312.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCN(C(=O)OC1=CCN(C)CC1)[C@@H](C)Cc1ccccc1

Standard InChI:  InChI=1S/C19H24N2O2/c1-4-12-21(16(2)15-17-8-6-5-7-9-17)19(22)23-18-10-13-20(3)14-11-18/h1,5-10,16H,11-15H2,2-3H3/t16-/m0/s1

Standard InChI Key:  ZMFSNVTVGWCNRL-INIZCTEOSA-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: 312.41

Molecular Weight (Monoisotopic): 312.1838

AlogP: 2.91

#Rotatable Bonds: 5

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.81

CX LogP: 2.62

CX LogD: 2.06

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -0.51

References

1. Flaherty P, Castagnoli K, Wang YX, Castagnoli N..  (1996)  Synthesis and selective monoamine oxidase B-inhibiting properties of 1-methyl-1,2,3,6-tetrahydropyrid-4-yl carbamate derivatives: potential prodrugs of (R)- and (S)-nordeprenyl.,  39  (24): [PMID:8941389] [10.1021/jm960477e]

Source

Source(1):

• Scientific Literature