2-(4-cyanophenylcarboxamido)-2-cyclohex-3-enyl-1,1-dimethylpropanoic anhydride

ID: ALA134024

PubChem CID: 44355071

Max Phase: Preclinical

Molecular Formula: C38H42N4O5

Molecular Weight: 634.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)C1CC=CCC1)C(NC(=O)c1ccc(C#N)cc1)C1CC=CCC1

Standard InChI:  InChI=1S/C38H42N4O5/c1-37(2,31(27-11-7-5-8-12-27)41-33(43)29-19-15-25(23-39)16-20-29)35(45)47-36(46)38(3,4)32(28-13-9-6-10-14-28)42-34(44)30-21-17-26(24-40)18-22-30/h5-7,9,15-22,27-28,31-32H,8,10-14H2,1-4H3,(H,41,43)(H,42,44)

Standard InChI Key:  QMMNPJKVOZYGDW-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA134024

   2-(4-Cyanophenylcarboxamido)-2-cyclohex-3-enyl-1,1-dimethylpropanoic anhydride

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 634.78

Molecular Weight (Monoisotopic): 634.3155

AlogP: 6.16

#Rotatable Bonds: 10

Polar Surface Area: 149.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.19

CX LogD: 7.19

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.18

Np Likeness Score: -0.22

References

1. Iijima K, Katada J, Hayashi Y..  (1999)  Symmetrical anhydride-type serine protease inhibitors: structure-activity relationship studies of human chymase inhibitors.,  9  (3): [PMID:10091694] [10.1016/s0960-894x(99)00012-8]

Source

Source(1):

• Scientific Literature