ID: ALA3799165

Max Phase: Preclinical

Molecular Formula: C15H14ClN3O2S

Molecular Weight: 335.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1

Standard InChI:  InChI=1S/C15H14ClN3O2S/c1-10(11-5-3-2-4-6-11)17-15(22)18-12-7-8-13(16)14(9-12)19(20)21/h2-10H,1H3,(H2,17,18,22)

Standard InChI Key:  KKKRBDQAMOYZSN-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: 335.82

Molecular Weight (Monoisotopic): 335.0495

AlogP: 4.30

#Rotatable Bonds: 4

Polar Surface Area: 67.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.29

CX Basic pKa:

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: -2.20

References

1. Bielenica A, Kędzierska E, Koliński M, Kmiecik S, Koliński A, Fiorino F, Severino B, Magli E, Corvino A, Rossi I, Massarelli P, Kozioł AE, Sawczenko A, Struga M..  (2016)  5-HT2 receptor affinity, docking studies and pharmacological evaluation of a series of 1,3-disubstituted thiourea derivatives.,  116  [PMID:27061981] [10.1016/j.ejmech.2016.03.073]

Source

Source(1):

• Scientific Literature