ID: ALA2369723
Max Phase: Preclinical
Molecular Formula: C28H50N4O7
Molecular Weight: 554.73
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O
Standard InChI: InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17+,18-,20+,21+,22+,23+,28-/m1/s1
Standard InChI Key: DOGIDQKFVLKMLQ-RIJBCEBBSA-N
Molecule Features
| Natural Product: Yes | 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: 554.73 | Molecular Weight (Monoisotopic): 554.3679 | AlogP: 1.16 | #Rotatable Bonds: 16 |
| Polar Surface Area: 157.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.90 | CX Basic pKa: | CX LogP: 1.77 | CX LogD: 1.77 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.21 | Np Likeness Score: 0.74 |
References
| 1. Sin N, Kim KB, Elofsson M, Meng L, Auth H, Kwok BH, Crews CM.. (1999) Total synthesis of the potent proteasome inhibitor epoxomicin: a useful tool for understanding proteasome biology., 9 (15): [PMID:10465562] [10.1016/s0960-894x(99)00376-5] |
Source
Source(1):