ID: ALA1622604

Max Phase: Preclinical

Molecular Formula: C15H15N3

Molecular Weight: 237.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(Cc1ccccc1)c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C15H15N3/c16-12(10-11-6-2-1-3-7-11)15-17-13-8-4-5-9-14(13)18-15/h1-9,12H,10,16H2,(H,17,18)

Standard InChI Key:  XUKFUDAFEGNTRD-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: 237.31

Molecular Weight (Monoisotopic): 237.1266

AlogP: 2.81

#Rotatable Bonds: 3

Polar Surface Area: 54.70

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.40

CX Basic pKa: 8.12

CX LogP: 2.68

CX LogD: 1.89

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -0.87

References

1. Giorgioni G, Accorroni B, Di Stefano A, Marucci G, Siniscalchi A, Claudi F.  (2005)  Benzimidazole, Benzoxazole and Benzothiazole Derivatives as 5HT2B Receptor Ligands. Synthesis and Preliminary Pharmacological Evaluation,  14  (2): [10.1007/s00044-005-0125-z]

Source

Source(1):

• Scientific Literature