(E)-1-(4-((5-chlorobenzo[d]oxazol-2-yl)amino)phenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

ID: ALA5202711

Chembl Id: CHEMBL5202711

PubChem CID: 168293945

Max Phase: Preclinical

Molecular Formula: C25H21ClN2O5

Molecular Weight: 464.91

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)c2ccc(Nc3nc4cc(Cl)ccc4o3)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C25H21ClN2O5/c1-30-22-12-15(13-23(31-2)24(22)32-3)4-10-20(29)16-5-8-18(9-6-16)27-25-28-19-14-17(26)7-11-21(19)33-25/h4-14H,1-3H3,(H,27,28)/b10-4+

Standard InChI Key:  YGOBTBBMSWOIAY-ONNFQVAWSA-N

Alternative Forms

1. Parent:

   

   ALA5202711

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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: 464.91

Molecular Weight (Monoisotopic): 464.1139

AlogP: 6.15

#Rotatable Bonds: 8

Polar Surface Area: 82.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.11

CX Basic pKa:

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -0.68

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