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ID: ALA4878039
Max Phase: Preclinical
Molecular Formula: C20H28FN4O4P
Molecular Weight: 438.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1cncc1-c1cc(F)ccc1CN1CCP(=O)(O)[C@](CCCCN)(C(=O)O)C1
Standard InChI: InChI=1S/C20H28FN4O4P/c1-24-14-23-11-18(24)17-10-16(21)5-4-15(17)12-25-8-9-30(28,29)20(13-25,19(26)27)6-2-3-7-22/h4-5,10-11,14H,2-3,6-9,12-13,22H2,1H3,(H,26,27)(H,28,29)/t20-/m0/s1
Standard InChI Key: ZBWZIBATIOSFOY-FQEVSTJZSA-N
Associated Targets(Human)
Carboxypeptidase B2 isoform A 351 Activities
Carboxypeptidase B 100 Activities
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Carboxypeptidase N, catalytic subunit 37 Activities
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Associated Targets(non-human)
Carboxypeptidase B2 40 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 438.44 | Molecular Weight (Monoisotopic): 438.1832 | AlogP: 2.26 | #Rotatable Bonds: 8 |
| Polar Surface Area: 121.68 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.62 | CX Basic pKa: 10.30 | CX LogP: -5.21 | CX LogD: -5.53 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -0.32 |
References
| 1. Schaffner AP, Sansilvestri-Morel P, Despaux N, Ruano E, Persigand T, Rupin A, Mennecier P, Vallez MO, Raimbaud E, Desos P, Gloanec P.. (2021) Phosphinanes and Azaphosphinanes as Potent and Selective Inhibitors of Activated Thrombin-Activatable Fibrinolysis Inhibitor (TAFIa)., 64 (7.0): [PMID:33764059] [10.1021/acs.jmedchem.0c02072] |
Source
Source(1):