ID: ALA4850365
Chembl Id: CHEMBL4850365
PubChem CID: 137441875
Max Phase: Preclinical
Molecular Formula: C21H27FN3O5P
Molecular Weight: 451.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NCCCC[C@@]1(C(=O)O)CN(Cc2ccc(F)cc2-c2cc[nH]c(=O)c2)CCP1(=O)O
Standard InChI: InChI=1S/C21H27FN3O5P/c22-17-4-3-16(18(12-17)15-5-8-24-19(26)11-15)13-25-9-10-31(29,30)21(14-25,20(27)28)6-1-2-7-23/h3-5,8,11-12H,1-2,6-7,9-10,13-14,23H2,(H,24,26)(H,27,28)(H,29,30)/t21-/m0/s1
Standard InChI Key: MBUXJXQMEZGSJX-NRFANRHFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 451.44 | Molecular Weight (Monoisotopic): 451.1672 | AlogP: 2.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 136.72 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.62 | CX Basic pKa: 10.26 | CX LogP: -5.58 | CX LogD: -5.53 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -0.12 |
| 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] |
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