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ID: ALA1221752
Max Phase: Preclinical
Molecular Formula: C36H44N6O7
Molecular Weight: 672.78
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)COC(=O)c1c(C)cccc1C
Standard InChI: InChI=1S/C36H44N6O7/c1-22-9-7-10-23(2)32(22)35(48)49-21-31(45)28(13-8-18-39-36(37)38)41-34(47)30(19-25-11-5-4-6-12-25)42-33(46)29(40-24(3)43)20-26-14-16-27(44)17-15-26/h4-7,9-12,14-17,28-30,44H,8,13,18-21H2,1-3H3,(H,40,43)(H,41,47)(H,42,46)(H4,37,38,39)/t28-,29-,30-/m0/s1
Standard InChI Key: CBTUHYUJRKOQPI-DTXPUJKBSA-N
Associated Targets(non-human)
RCE1 CAAX prenyl protease 2 (349 Activities)
Ctsb Cathepsin B (50 Activities)
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Ctsz Cathepsin Z (7 Activities)
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Ctsh Pro-cathepsin H (7 Activities)
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Ctsj Cathepsin J (7 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ctsc Dipeptidyl peptidase 1 (8 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 672.78 | Molecular Weight (Monoisotopic): 672.3271 | AlogP: 1.96 | #Rotatable Bonds: 17 |
| Polar Surface Area: 212.80 | Molecular Species: BASE | HBA: 8 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 11.68 | CX LogP: 2.86 | CX LogD: 1.17 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.05 | Np Likeness Score: 0.07 |
References
| 1. Kato D, Boatright KM, Berger AB, Nazif T, Blum G, Ryan C, Chehade KA, Salvesen GS, Bogyo M.. (2005) Activity-based probes that target diverse cysteine protease families., 1 (1): [PMID:16407991] [10.1038/nchembio707] |
| 2. Dechert AM, MacNamara JP, Breevoort SR, Hildebrandt ER, Hembree NW, Rea AC, McLain DE, Porter SB, Schmidt WK, Dore TM.. (2010) Modulation of the inhibitor properties of dipeptidyl (acyloxy)methyl ketones toward the CaaX proteases., 18 (17): [PMID:20696584] [10.1016/j.bmc.2010.07.041] |
Source
Source(1):