ID: ALA1667871

Max Phase: Preclinical

Molecular Formula: C16H13NO

Molecular Weight: 235.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccccc1)c1cc2ccccc2[nH]1

Standard InChI:  InChI=1S/C16H13NO/c18-16(10-12-6-2-1-3-7-12)15-11-13-8-4-5-9-14(13)17-15/h1-9,11,17H,10H2

Standard InChI Key:  ZPNWJGPRXXTUNI-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: 235.29

Molecular Weight (Monoisotopic): 235.0997

AlogP: 3.59

#Rotatable Bonds: 3

Polar Surface Area: 32.86

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.54

CX Basic pKa:

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.69

Np Likeness Score: -0.53

References

1. Dolušić E, Larrieu P, Blanc S, Sapunaric F, Norberg B, Moineaux L, Colette D, Stroobant V, Pilotte L, Colau D, Ferain T, Fraser G, Galleni M, Frère JM, Masereel B, Van den Eynde B, Wouters J, Frédérick R..  (2011)  Indol-2-yl ethanones as novel indoleamine 2,3-dioxygenase (IDO) inhibitors.,  19  (4): [PMID:21269836] [10.1016/j.bmc.2010.12.032]

2. 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