ID: ALA537468

Max Phase: Preclinical

Molecular Formula: C16H16ClN3O

Molecular Weight: 265.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cn1ccc2c(NC(=O)Nc3ccccc3)cccc21

Standard InChI:  InChI=1S/C16H15N3O.ClH/c1-19-11-10-13-14(8-5-9-15(13)19)18-16(20)17-12-6-3-2-4-7-12;/h2-11H,1H3,(H2,17,18,20);1H

Standard InChI Key:  FXZUSYLLDPUSKQ-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: 265.32

Molecular Weight (Monoisotopic): 265.1215

AlogP: 3.82

#Rotatable Bonds: 2

Polar Surface Area: 46.06

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.14

CX Basic pKa:

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -1.61

References

1. Forbes IT, Kennett GA, Gadre A, Ham P, Hayward CJ, Martin RT, Thompson M, Wood MD, Baxter GS, Glen A..  (1993)  N-(1-methyl-5-indolyl)-N'-(3-pyridyl)urea hydrochloride: the first selective 5-HT1C receptor antagonist.,  36  (8): [PMID:8478907] [10.1021/jm00060a019]

Source

Source(1):

• Scientific Literature