| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1955931
Max Phase: Preclinical
Molecular Formula: C31H44N6O6
Molecular Weight: 596.73
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C31H44N6O6/c1-3-20(2)26(29(40)34-24(27(33)38)18-21-12-6-4-7-13-21)37-28(39)23(16-10-11-17-32)35-31(43)36-25(30(41)42)19-22-14-8-5-9-15-22/h4-9,12-15,20,23-26H,3,10-11,16-19,32H2,1-2H3,(H2,33,38)(H,34,40)(H,37,39)(H,41,42)(H2,35,36,43)/t20-,23+,24-,25-,26-/m0/s1
Standard InChI Key: NFLQSVIBNHYLEC-SSKCBDBQSA-N
Associated Targets(Human)
Carboxypeptidase B2 isoform A 351 Activities
Associated Targets(non-human)
Carboxypeptidase A1 174 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: 596.73 | Molecular Weight (Monoisotopic): 596.3322 | AlogP: 1.22 | #Rotatable Bonds: 18 |
| Polar Surface Area: 205.74 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.82 | CX Basic pKa: 10.20 | CX LogP: -0.45 | CX LogD: -0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.13 | Np Likeness Score: 0.02 |
References
| 1. Cheruku P, Plaza A, Lauro G, Keffer J, Lloyd JR, Bifulco G, Bewley CA.. (2012) Discovery and synthesis of namalide reveals a new anabaenopeptin scaffold and peptidase inhibitor., 55 (2): [PMID:22168797] [10.1021/jm201238p] |
Source
Source(1):