2-(Furan-2-yl)-N-(4-methoxyphenyl)naphtho[1,2-d]oxazol-5-amine

ID: ALA4162918

Chembl Id: CHEMBL4162918

PubChem CID: 145958011

Max Phase: Preclinical

Molecular Formula: C22H16N2O3

Molecular Weight: 356.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2cc3oc(-c4ccco4)nc3c3ccccc23)cc1

Standard InChI:  InChI=1S/C22H16N2O3/c1-25-15-10-8-14(9-11-15)23-18-13-20-21(17-6-3-2-5-16(17)18)24-22(27-20)19-7-4-12-26-19/h2-13,23H,1H3

Standard InChI Key:  QWDLQWUBYYIVIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4162918

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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: 356.38

Molecular Weight (Monoisotopic): 356.1161

AlogP: 5.99

#Rotatable Bonds: 4

Polar Surface Area: 60.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.05

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -1.10

References

1. Tseng CH, Lin CK, Chen YL, Tseng CK, Lee JY, Lee JC..  (2018)  Discovery of naphtho[1,2-d]oxazole derivatives as potential anti-HCV agents through inducing heme oxygenase-1 expression.,  143  [PMID:29232587] [10.1016/j.ejmech.2017.12.006]

Source

Source(1):

• Scientific Literature