ID: ALA4065603

Max Phase: Preclinical

Molecular Formula: C24H34INO4

Molecular Weight: 527.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC[C@H]1O[C@@H]1C(OC(=O)c1ccc(I)cc1)C(=O)NC1CCCCC1

Standard InChI:  InChI=1S/C24H34INO4/c1-2-3-4-5-9-12-20-21(29-20)22(23(27)26-19-10-7-6-8-11-19)30-24(28)17-13-15-18(25)16-14-17/h13-16,19-22H,2-12H2,1H3,(H,26,27)/t20-,21+,22?/m1/s1

Standard InChI Key:  JGYPSIUZIQZSFE-LKXRKSRJSA-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: 527.44

Molecular Weight (Monoisotopic): 527.1533

AlogP: 5.39

#Rotatable Bonds: 11

Polar Surface Area: 67.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.68

CX Basic pKa:

CX LogP: 6.81

CX LogD: 6.81

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.18

Np Likeness Score: 0.05

References

1. Dos Santos DA, Deobald AM, Cornelio VE, Ávila RMD, Cornea RC, Bernasconi GCR, Paixão MW, Vieira PC, Corrêa AG..  (2017)  Asymmetric synthesis and evaluation of epoxy-α-acyloxycarboxamides as selective inhibitors of cathepsin L.,  25  (17): [PMID:28720327] [10.1016/j.bmc.2017.06.048]

2. Silva TL, Dos Santos DA, de Jesus HCR, Brömme D, Fernandes JB, Paixão MW, Corrêa AG, Vieira PC..  (2020)  Green asymmetric synthesis of epoxypeptidomimetics and evaluation as human cathepsin K inhibitors.,  28  (15): [PMID:32631567] [10.1016/j.bmc.2020.115597]

Source

Source(1):

• Scientific Literature