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

ID: ALA4470597

Chembl Id: CHEMBL4470597

PubChem CID: 155534653

Max Phase: Preclinical

Molecular Formula: C21H22N2O5

Molecular Weight: 382.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1

Standard InChI:  InChI=1S/C21H22N2O5/c24-19(15-16-7-3-1-4-8-16)28-21(13-5-2-6-14-21)20(25)22-17-9-11-18(12-10-17)23(26)27/h1,3-4,7-12H,2,5-6,13-15H2,(H,22,25)

Standard InChI Key:  NPOYFDGDAINXJQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4470597

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 382.42

Molecular Weight (Monoisotopic): 382.1529

AlogP: 4.02

#Rotatable Bonds: 6

Polar Surface Area: 98.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.87

CX Basic pKa: ┄

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -0.52

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

Source(1):

• Scientific Literature