| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3237390
Max Phase: Preclinical
Molecular Formula: C30H29F4N3O2
Molecular Weight: 425.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-c2cc(C3(c4ccccc4)CCN(CCc4ccccc4)CC3)[nH]n2)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C28H28FN3.C2HF3O2/c29-25-13-11-23(12-14-25)26-21-27(31-30-26)28(24-9-5-2-6-10-24)16-19-32(20-17-28)18-15-22-7-3-1-4-8-22;3-2(4,5)1(6)7/h1-14,21H,15-20H2,(H,30,31);(H,6,7)
Standard InChI Key: GTVHCHGBEJYPGY-UHFFFAOYSA-N
Associated Targets(Human)
Lysosomal Pro-X carboxypeptidase 567 Activities
Plasma 7708 Activities
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Associated Targets(non-human)
Lysosomal Pro-X carboxypeptidase 241 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasma 6361 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: 425.55 | Molecular Weight (Monoisotopic): 425.2267 | AlogP: 5.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 31.92 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.68 | CX LogP: 6.31 | CX LogD: 4.05 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -0.92 |
References
| 1. Graham TH, Shu M, Verras A, Chen Q, Garcia-Calvo M, Li X, Lisnock J, Tong X, Tung EC, Wiltsie J, Hale JJ, Pinto S, Shen DM.. (2014) Pyrazoles as non-classical bioisosteres in prolylcarboxypeptidase (PrCP) inhibitors., 24 (7): [PMID:24636945] [10.1016/j.bmcl.2014.02.070] |
Source
Source(1):