| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3237393
Max Phase: Preclinical
Molecular Formula: C30H30F4N4O2
Molecular Weight: 440.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc(-c2ccc(F)cc2)cc1C1(c2ccccn2)CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C28H29FN4.C2HF3O2/c1-32-27(21-25(31-32)23-10-12-24(29)13-11-23)28(26-9-5-6-17-30-26)15-19-33(20-16-28)18-14-22-7-3-2-4-8-22;3-2(4,5)1(6)7/h2-13,17,21H,14-16,18-20H2,1H3;(H,6,7)
Standard InChI Key: UVWNKBDPYAQETP-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: 440.57 | Molecular Weight (Monoisotopic): 440.2376 | AlogP: 5.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 33.95 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.32 | CX LogP: 5.60 | CX LogD: 3.68 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.17 |
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):