ID: ALA390432

Max Phase: Preclinical

Molecular Formula: C17H19N3

Molecular Weight: 265.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)C1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1

Standard InChI:  InChI=1S/C17H19N3/c1-20(2)14-6-4-13(5-7-14)16-11-19-17-8-3-12(10-18)9-15(16)17/h3-4,8-9,11,14,19H,5-7H2,1-2H3

Standard InChI Key:  RSNYUBDIPFPZKJ-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: 265.36

Molecular Weight (Monoisotopic): 265.1579

AlogP: 3.54

#Rotatable Bonds: 2

Polar Surface Area: 42.82

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.16

CX LogP: 3.10

CX LogD: 0.41

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.90

Np Likeness Score: -0.55

References

1. Deskus JA, Epperson JR, Sloan CP, Cipollina JA, Dextraze P, Qian-Cutrone J, Gao Q, Ma B, Beno BR, Mattson GK, Molski TF, Krause RG, Taber MT, Lodge NJ, Mattson RJ..  (2007)  Conformationally restricted homotryptamines 3. Indole tetrahydropyridines and cyclohexenylamines as selective serotonin reuptake inhibitors.,  17  (11): [PMID:17391962] [10.1016/j.bmcl.2007.03.040]

Source

Source(1):

• Scientific Literature