ID: ALA2429934

Max Phase: Preclinical

Molecular Formula: C18H16N2O3S

Molecular Weight: 340.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CCC(C#N)C(=O)c3ccccc32)cc1

Standard InChI:  InChI=1S/C18H16N2O3S/c1-13-6-8-15(9-7-13)24(22,23)20-11-10-14(12-19)18(21)16-4-2-3-5-17(16)20/h2-9,14H,10-11H2,1H3

Standard InChI Key:  ROFIZBFATVJKQR-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: 340.40

Molecular Weight (Monoisotopic): 340.0882

AlogP: 2.92

#Rotatable Bonds: 2

Polar Surface Area: 78.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.97

CX Basic pKa:

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -1.18

References

1. Contreras-Romo MC, Correa-Basurto J, Padilla-Martinez I, Martinez-Archundia M, Martinez-Ramos F, Slusarz MJ, Lopez-Perez G, Quintanar-Stephano A.  (2013)  Theoretical studies, synthesis, and biological activity of 1-[(4-methylphenyl)sulfonyl]-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carbonitrile (C9) as a non-peptide antagonist of the arginine vasopressin V1a and V2 receptors,  [10.1007/s00044-013-0739-5]

Source

Source(1):

• Scientific Literature