ID: ALA2260621

Max Phase: Preclinical

Molecular Formula: C17H17NO3S

Molecular Weight: 315.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CC(O)c2nc3ccccc3s2)cc1OC

Standard InChI:  InChI=1S/C17H17NO3S/c1-20-14-8-7-11(10-15(14)21-2)9-13(19)17-18-12-5-3-4-6-16(12)22-17/h3-8,10,13,19H,9H2,1-2H3

Standard InChI Key:  AGXDVXXPQRNHKM-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: 315.39

Molecular Weight (Monoisotopic): 315.0929

AlogP: 3.59

#Rotatable Bonds: 5

Polar Surface Area: 51.58

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.04

CX Basic pKa: 1.27

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -0.74

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