ID: ALA1790848
Max Phase: Preclinical
Molecular Formula: C26H41N3O5
Molecular Weight: 475.63
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C)[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C26H41N3O5/c1-7-19(6)23(15-30)28-24(31)21(13-17(2)3)27-25(32)22(14-18(4)5)29-26(33)34-16-20-11-9-8-10-12-20/h8-12,15,17-19,21-23H,7,13-14,16H2,1-6H3,(H,27,32)(H,28,31)(H,29,33)/t19-,21+,22+,23-/m1/s1
Standard InChI Key: TYKAMJSEOBUAMA-YPIGPJMWSA-N
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 475.63 | Molecular Weight (Monoisotopic): 475.3046 | AlogP: 3.59 | #Rotatable Bonds: 14 |
| Polar Surface Area: 113.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.46 | CX Basic pKa: | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: 0.12 |
References
| 1. Adams J, Behnke M, Chen S, Cruickshank AA, Dick LR, Grenier L, Klunder JM, Ma YT, Plamondon L, Stein RL.. (1998) Potent and selective inhibitors of the proteasome: dipeptidyl boronic acids., 8 (4): [PMID:9871680] [10.1016/s0960-894x(98)00029-8] |
Source
Source(1):