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ID: ALA3237377
Max Phase: Preclinical
Molecular Formula: C30H28ClF4N3O2
Molecular Weight: 460.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc([C@@H]2CN(CCc3ccccc3)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C28H27ClFN3.C2HF3O2/c29-23-10-6-22(7-11-23)27-18-28(32-31-27)25-15-17-33(16-14-20-4-2-1-3-5-20)19-26(25)21-8-12-24(30)13-9-21;3-2(4,5)1(6)7/h1-13,18,25-26H,14-17,19H2,(H,31,32);(H,6,7)/t25-,26+;/m1./s1
Standard InChI Key: YMCMQUBCJGRSFH-QGLFPKSOSA-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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Mus musculus 284745 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: 460.00 | Molecular Weight (Monoisotopic): 459.1878 | AlogP: 6.69 | #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: 9.88 | CX LogP: 6.90 | CX LogD: 4.46 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.20 |
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):