1-[(4-Nitrophenyl)carbamoyl]cyclohexyl-4-nitrobenzoate

ID: ALA4483079

Chembl Id: CHEMBL4483079

PubChem CID: 155539767

Max Phase: Preclinical

Molecular Formula: C20H19N3O7

Molecular Weight: 413.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C20H19N3O7/c24-18(14-4-8-16(9-5-14)22(26)27)30-20(12-2-1-3-13-20)19(25)21-15-6-10-17(11-7-15)23(28)29/h4-11H,1-3,12-13H2,(H,21,25)

Standard InChI Key:  XYBPIVKXZOJLJT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4483079

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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: 413.39

Molecular Weight (Monoisotopic): 413.1223

AlogP: 4.00

#Rotatable Bonds: 6

Polar Surface Area: 141.68

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.87

CX Basic pKa: ┄

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -0.45

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