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ID: ALA5283523
Max Phase: Preclinical
Molecular Formula: C32H39N3O8
Molecular Weight: 593.68
Associated Items:
ID: ALA5283523
Max Phase: Preclinical
Molecular Formula: C32H39N3O8
Molecular Weight: 593.68
Associated Items:
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
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 593.68 | Molecular Weight (Monoisotopic): 593.2737 | AlogP: 3.20 | #Rotatable Bonds: 11 |
Polar Surface Area: 131.09 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 13.09 | CX Basic pKa: | CX LogP: 3.92 | CX LogD: 3.92 |
Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.24 | Np Likeness Score: -0.29 |
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(1):