ID: ALA96615

Max Phase: Preclinical

Molecular Formula: C19H21NOS

Molecular Weight: 311.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[S+]([O-])c1ccc(C2CN3CCCC3c3ccccc32)cc1

Standard InChI:  InChI=1S/C19H21NOS/c1-22(21)15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3

Standard InChI Key:  ZZEZIZXQPFAXHQ-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: 311.45

Molecular Weight (Monoisotopic): 311.1344

AlogP: 3.71

#Rotatable Bonds: 2

Polar Surface Area: 26.30

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.56

CX LogP: 2.65

CX LogD: 0.51

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: 0.16

References

1. Maryanoff BE, Vaught JL, Shank RP, McComsey DF, Costanzo MJ, Nortey SO..  (1990)  Pyrroloisoquinoline antidepressants. 3. A focus on serotonin.,  33  (10): [PMID:2213832] [10.1021/jm00172a018]

2. Maryanoff BE, Vaught JL, Shank RP, McComsey DF, Costanzo MJ, Nortey SO..  (1990)  Pyrroloisoquinoline antidepressants. 3. A focus on serotonin.,  33  (10): [PMID:2213832] [10.1021/jm00172a018]

Source

Source(1):

• Scientific Literature