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ID: ALA2178960
Max Phase: Preclinical
Molecular Formula: C27H38N6O4
Molecular Weight: 510.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1
Standard InChI: InChI=1S/C27H38N6O4/c1-27(2,3)37-26(36)28-17-21-18-33(30-29-21)22-16-23(25(35)31-14-7-8-15-31)32(19-22)24(34)13-9-12-20-10-5-4-6-11-20/h4-6,10-11,18,22-23H,7-9,12-17,19H2,1-3H3,(H,28,36)/t22-,23-/m0/s1
Standard InChI Key: XZWNABGHXTWXJY-GOTSBHOMSA-N
Associated Targets(Human)
Dipeptidyl peptidase II 2000 Activities
Dipeptidyl peptidase IV 7109 Activities
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Associated Targets(non-human)
Seprase 241 Activities
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Prolyl endopeptidase 246 Activities
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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 |
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: 510.64 | Molecular Weight (Monoisotopic): 510.2955 | AlogP: 3.09 | #Rotatable Bonds: 8 |
| Polar Surface Area: 109.66 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.37 | CX Basic pKa: 0.16 | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.58 | Np Likeness Score: -1.32 |
References
| 1. Van der Veken P, Fülöp V, Rea D, Gerard M, Van Elzen R, Joossens J, Cheng JD, Baekelandt V, De Meester I, Lambeir AM, Augustyns K.. (2012) P2-substituted N-acylprolylpyrrolidine inhibitors of prolyl oligopeptidase: biochemical evaluation, binding mode determination, and assessment in a cellular model of synucleinopathy., 55 (22): [PMID:23121075] [10.1021/jm301060g] |
Source
Source(1):