ID: ALA5283523

Max Phase: Preclinical

Molecular Formula: C32H39N3O8

Molecular Weight: 593.68

Associated Items:

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C32H39N3O8/c1-20(2)16-23(33-31(40)43-32(3,4)5)27(36)34-17-24(34)28(37)35-25(29(38)41-18-21-12-8-6-9-13-21)26(35)30(39)42-19-22-14-10-7-11-15-22/h6-15,20,23-26H,16-19H2,1-5H3,(H,33,40)/t23-,24-,25-,26+,34?,35?/m0/s1

Standard InChI Key:  KEMMYXYZFDGSMT-NGEBXWNVSA-N

Associated Targets(Human)

Cathepsin B 3822 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cathepsin L 3852 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 593.68Molecular Weight (Monoisotopic): 593.2737AlogP: 3.20#Rotatable Bonds: 11
Polar Surface Area: 131.09Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.09CX Basic pKa: CX LogP: 3.92CX LogD: 3.92
Aromatic Rings: 2Heavy Atoms: 43QED Weighted: 0.24Np Likeness Score: -0.29

References

1. Song R, Qiao W, He J, Huang J, Luo Y, Yang T..  (2021)  Proteases and Their Modulators in Cancer Therapy: Challenges and Opportunities.,  64  (6.0): [PMID:33656892] [10.1021/acs.jmedchem.0c01640]

Source