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ID: ALA2178967
Max Phase: Preclinical
Molecular Formula: C27H30BrN5O2
Molecular Weight: 536.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([C@@H]1C[C@H](n2cc(-c3ccc(Br)cc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
Standard InChI: InChI=1S/C27H30BrN5O2/c28-22-13-11-21(12-14-22)24-19-33(30-29-24)23-17-25(27(35)31-15-4-5-16-31)32(18-23)26(34)10-6-9-20-7-2-1-3-8-20/h1-3,7-8,11-14,19,23,25H,4-6,9-10,15-18H2/t23-,25-/m0/s1
Standard InChI Key: REMTXTLDXIZVKS-ZCYQVOJMSA-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: 536.47 | Molecular Weight (Monoisotopic): 535.1583 | AlogP: 4.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -1.26 |
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):