ID: ALA108931

Max Phase: Preclinical

Molecular Formula: C29H38F2N2O4

Molecular Weight: 516.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC(NC(=O)c1cc(F)cc(F)c1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC

Standard InChI:  InChI=1S/C29H38F2N2O4/c1-5-7-8-12-15-25(33-26(34)21-17-22(30)19-23(31)18-21)29(3,4)28(36)32-24(27(35)37-6-2)16-20-13-10-9-11-14-20/h9-11,13-14,17-19,24-25H,5-8,12,15-16H2,1-4H3,(H,32,36)(H,33,34)/t24-,25?/m0/s1

Standard InChI Key:  GSYLTNRYFPOOKL-SKCDSABHSA-N

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

Properties

Molecular Weight: 516.63

Molecular Weight (Monoisotopic): 516.2800

AlogP: 5.35

#Rotatable Bonds: 14

Polar Surface Area: 84.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.08

CX Basic pKa:

CX LogP: 6.49

CX LogD: 6.49

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -0.46

References

1. Iijima K, Katada J, Yasuda E, Uno I, Hayashi Y..  (1999)  N-[2,2-dimethyl-3-(N-(4-cyanobenzoyl)amino)nonanoyl]-L-phenylalanine ethyl ester as a stable ester-type inhibitor of chymotrypsin-like serine proteases: structural requirements for potent inhibition of alpha-chymotrypsin.,  42  (2): [PMID:9925737] [10.1021/jm980562h]

Source

Source(1):

• Scientific Literature