1-[(4-Nitrophenyl)carbamoyl]cyclohexyl-2-hydroxy-2-phenylacetate

ID: ALA4572642

Chembl Id: CHEMBL4572642

PubChem CID: 155563947

Max Phase: Preclinical

Molecular Formula: C21H22N2O6

Molecular Weight: 398.42

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)C(O)c1ccccc1

Standard InChI:  InChI=1S/C21H22N2O6/c24-18(15-7-3-1-4-8-15)19(25)29-21(13-5-2-6-14-21)20(26)22-16-9-11-17(12-10-16)23(27)28/h1,3-4,7-12,18,24H,2,5-6,13-14H2,(H,22,26)

Standard InChI Key:  BKKOAXSJYPKYQV-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4572642

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Associated Targets(Human)

WI-38 (2654 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

NFS-60 (160 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus faecalis (29875 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 398.42Molecular Weight (Monoisotopic): 398.1478AlogP: 3.51#Rotatable Bonds: 6
Polar Surface Area: 118.77Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 11.62CX Basic pKa: CX LogP: 3.92CX LogD: 3.92
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.44Np Likeness Score: -0.50

References

1. Salah Ayoup M, Wahby Y, Abdel-Hamid H, Ramadan ES, Teleb M, Abu-Serie MM, Noby A..  (2019)  Design, synthesis and biological evaluation of novel α-acyloxy carboxamides via Passerini reaction as caspase 3/7 activators.,  168  [PMID:30826510] [10.1016/j.ejmech.2019.02.051]

Source