(E)-1-(4-(benzo[d]oxazol-2-ylamino)phenyl)-3-(pyridin-2-yl)prop-2-en-1-one

ID: ALA5202199

Chembl Id: CHEMBL5202199

PubChem CID: 168292660

Max Phase: Preclinical

Molecular Formula: C21H15N3O2

Molecular Weight: 341.37

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccn1)c1ccc(Nc2nc3ccccc3o2)cc1

Standard InChI:  InChI=1S/C21H15N3O2/c25-19(13-12-16-5-3-4-14-22-16)15-8-10-17(11-9-15)23-21-24-18-6-1-2-7-20(18)26-21/h1-14H,(H,23,24)/b13-12+

Standard InChI Key:  IVEYGFIFPDKISZ-OUKQBFOZSA-N

Alternative Forms

1. Parent:

   

   ALA5202199

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 341.37

Molecular Weight (Monoisotopic): 341.1164

AlogP: 4.86

#Rotatable Bonds: 5

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.10

CX Basic pKa: 4.52

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -1.23

References

1. Kumar Sahoo S, Maddipatla S, Nageswara Rao Gajula S, Naiyaz Ahmad M, Kaul G, Nanduri S, Sonti R, Dasgupta A, Chopra S, Madhavi Yaddanapudi V..  (2022)  Identification of nitrofuranylchalcone tethered benzoxazole-2-amines as potent inhibitors of drug resistant Mycobacterium tuberculosis demonstrating bactericidal efficacy.,  64  [PMID:35487101] [10.1016/j.bmc.2022.116777]

Source

Source(1):

• Scientific Literature