1,1-dimethyl-2-phenylcarboxamidooctanoic anhydride

ID: ALA424453

PubChem CID: 44355072

Max Phase: Preclinical

Molecular Formula: C34H48N2O5

Molecular Weight: 564.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)c1ccccc1

Standard InChI:  InChI=1S/C34H48N2O5/c1-7-9-13-23-27(35-29(37)25-19-15-11-16-20-25)33(3,4)31(39)41-32(40)34(5,6)28(24-14-10-8-2)36-30(38)26-21-17-12-18-22-26/h11-12,15-22,27-28H,7-10,13-14,23-24H2,1-6H3,(H,35,37)(H,36,38)

Standard InChI Key:  WYMWGQYFGRDOEW-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA424453

   1,1-Dimethyl-2-phenylcarboxamidooctanoic 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: 564.77

Molecular Weight (Monoisotopic): 564.3563

AlogP: 6.87

#Rotatable Bonds: 16

Polar Surface Area: 101.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.40

CX LogD: 8.40

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.13

Np Likeness Score: -0.03

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