ID: ALA5196759
Max Phase: Preclinical
Molecular Formula: C36H50N4O6
Molecular Weight: 634.82
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(C)CO1
Standard InChI: InChI=1S/C36H50N4O6/c1-23(2)19-29(32(42)36(6)22-46-36)38-35(45)31(21-27-15-11-8-12-16-27)40-34(44)30(20-24(3)4)39-33(43)28(37-25(5)41)18-17-26-13-9-7-10-14-26/h7-16,23-24,28-31H,17-22H2,1-6H3,(H,37,41)(H,38,45)(H,39,43)(H,40,44)/t28-,29-,30-,31-,36-/m0/s1
Standard InChI Key: AEKCYLCKBMCKDQ-XZNPHYGVSA-N
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 634.82 | Molecular Weight (Monoisotopic): 634.3730 | AlogP: 3.27 | #Rotatable Bonds: 18 |
| Polar Surface Area: 146.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.99 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.19 | Np Likeness Score: 0.31 |
References
| 1. Zhang Z, Liu X, Zhao L, Zhou Y, Shi J, Chen W, Li J.. (2022) A review on the treatment of multiple myeloma with small molecular agents in the past five years., 229 [PMID:34974338] [10.1016/j.ejmech.2021.114053] |
Source
Source(1):