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ID: ALA2031585
Max Phase: Preclinical
Molecular Formula: C27H29ClF3N5O
Molecular Weight: 532.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
Standard InChI: InChI=1S/C27H29ClF3N5O/c1-15-33-25(36(34-15)18-4-6-23(30)22(28)12-18)16-7-9-35(10-8-16)26(37)21-14-27(2,32)13-20(21)19-5-3-17(29)11-24(19)31/h3-6,11-12,16,20-21H,7-10,13-14,32H2,1-2H3/t20-,21+,27-/m0/s1
Standard InChI Key: UFTNQLWBDGPHQT-ISCCLHIJSA-N
Associated Targets(Human)
Plasma 7708 Activities
Lysosomal Pro-X carboxypeptidase 567 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Plasma 6361 Activities
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Lysosomal Pro-X carboxypeptidase 241 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: 532.01 | Molecular Weight (Monoisotopic): 531.2013 | AlogP: 5.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.04 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.30 | CX LogP: 4.51 | CX LogD: 1.78 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.50 | Np Likeness Score: -1.45 |
References
| 1. Graham TH, Liu W, Verras A, Reibarkh M, Bleasby K, Bhatt UR, Chen Q, Garcia-Calvo M, Geissler WM, Gorski JN, He H, Lassman ME, Lisnock J, Li X, Shen Z, Tong X, Tung EC, Wiltsie J, Xie D, Xu S, Xiao J, Hale JJ, Pinto S, Shen DM.. (2012) A new class of prolylcarboxypeptidase inhibitors, part 2: the aminocyclopentanes., 22 (8): [PMID:22444685] [10.1016/j.bmcl.2012.02.077] |
Source
Source(1):