2-(3,4-dimethoxyphenethyl)benzo[d]oxazole

ID: ALA2260616

Chembl Id: CHEMBL2260616

PubChem CID: 76330124

Max Phase: Preclinical

Molecular Formula: C17H17NO3

Molecular Weight: 283.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCc2nc3ccccc3o2)cc1OC

Standard InChI:  InChI=1S/C17H17NO3/c1-19-15-9-7-12(11-16(15)20-2)8-10-17-18-13-5-3-4-6-14(13)21-17/h3-7,9,11H,8,10H2,1-2H3

Standard InChI Key:  YLTDWMNKTKHMRB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2260616

   2-[2-(3,4-Dimethoxyphenyl)ethyl]-1,3-benzoxazole

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

Calculated Properties

Molecular Weight: 283.33

Molecular Weight (Monoisotopic): 283.1208

AlogP: 3.63

#Rotatable Bonds: 5

Polar Surface Area: 44.49

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.87

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -0.60

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