2-benzylbenzo[d]oxazol-5-amine

ID: ALA214087

Chembl Id: CHEMBL214087

Cas Number: 313527-44-5

PubChem CID: 1544506

Max Phase: Preclinical

Molecular Formula: C14H12N2O

Molecular Weight: 224.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc2oc(Cc3ccccc3)nc2c1

Standard InChI:  InChI=1S/C14H12N2O/c15-11-6-7-13-12(9-11)16-14(17-13)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2

Standard InChI Key:  KYWJNXDUENQSPB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA214087

   2-Benzylbenzo[d]oxazol-5-amine

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: 224.26

Molecular Weight (Monoisotopic): 224.0950

AlogP: 3.00

#Rotatable Bonds: 2

Polar Surface Area: 52.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.90

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: -0.98

References

1. Sun A, Prussia A, Zhan W, Murray EE, Doyle J, Cheng LT, Yoon JJ, Radchenko EV, Palyulin VA, Compans RW, Liotta DC, Plemper RK, Snyder JP..  (2006)  Nonpeptide inhibitors of measles virus entry.,  49  (17): [PMID:16913698] [10.1021/jm0602559]

2. Niedermeier S, Singethan K, Rohrer SG, Matz M, Kossner M, Diederich S, Maisner A, Schmitz J, Hiltensperger G, Baumann K, Holzgrabe U, Schneider-Schaulies J..  (2009)  A small-molecule inhibitor of Nipah virus envelope protein-mediated membrane fusion.,  52  (14): [PMID:19499921] [10.1021/jm900411s]

Source

Source(1):

• Scientific Literature