DIFELIKEFALIN ACETATE
ID: ALA5315123
Chembl Id: CHEMBL5315123
Max Phase: Approved
First Approval: 2021
Molecular Formula: C38H57N7O8
Molecular Weight: 679.86
Molecule Type: Protein
Associated Items:
Names and Identifiers
Synonyms: Cr-845 acetate
Trade Names(2): Kapruvia | Korsuva
Canonical SMILES: CC(=O)O.CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
Standard InChI: InChI=1S/C36H53N7O6.C2H4O2/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25;1-2(3)4/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49);1H3,(H,3,4)/t27-,28-,29-,30-;/m1./s1
Standard InChI Key: MZWHRPKAHCWTOI-KGURMGBCSA-N
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: Yes |
| Molecule Type: Protein | Topical: No | First In Class: Yes | Black Box: No |
| Chirality: Yes | Availability: Yes | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
| Molecular Weight: 679.86 | Molecular Weight (Monoisotopic): 679.4057 | AlogP: 0.83 | #Rotatable Bonds: 18 |
| Polar Surface Area: 222.97 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.92 | CX Basic pKa: 10.20 | CX LogP: -1.69 | CX LogD: -3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 49 | QED Weighted: 0.11 | Np Likeness Score: 0.09 |
References
| 1. Unpublished dataset, |
| 2. European Medicines Agency, |
Source
Source(2):