(E)-1-(3-(benzo[d]oxazol-2-ylamino)-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

ID: ALA5182761

Chembl Id: CHEMBL5182761

PubChem CID: 168279474

Max Phase: Preclinical

Molecular Formula: C26H24N2O6

Molecular Weight: 460.49

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1Nc1nc2ccccc2o1

Standard InChI:  InChI=1S/C26H24N2O6/c1-30-21-12-10-17(15-19(21)28-26-27-18-7-5-6-8-22(18)34-26)20(29)11-9-16-13-23(31-2)25(33-4)24(14-16)32-3/h5-15H,1-4H3,(H,27,28)/b11-9+

Standard InChI Key:  WOOVLGRFJISEGR-PKNBQFBNSA-N

Alternative Forms

1. Parent:

   

   ALA5182761

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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: 460.49

Molecular Weight (Monoisotopic): 460.1634

AlogP: 5.50

#Rotatable Bonds: 9

Polar Surface Area: 92.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.73

CX Basic pKa:

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -0.57

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