| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220282
Max Phase: Preclinical
Molecular Formula: C27H39Cl2N5O11
Molecular Weight: 680.54
Associated Items:
Representations
Canonical SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
Standard InChI: InChI=1S/C27H39Cl2N5O11/c28-5-7-34(8-6-29)20-3-1-19(2-4-20)13-21(27(44)45)30-22(35)14-32(16-24(38)39)11-9-31(15-23(36)37)10-12-33(17-25(40)41)18-26(42)43/h1-4,21H,5-18H2,(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)/t21-/m0/s1
Standard InChI Key: PNRGCNWKVCKRJB-NRFANRHFSA-N
Associated Targets(non-human)
CCRF S-180 1031 Activities
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: 680.54 | Molecular Weight (Monoisotopic): 679.2023 | AlogP: -0.67 | #Rotatable Bonds: 25 |
| Polar Surface Area: 228.56 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.61 | CX Basic pKa: 10.32 | CX LogP: -2.76 | CX LogD: -15.44 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.07 | Np Likeness Score: -0.45 |
References
| 1. Pahwa R, Chhabra J, Kumar R, Narang R.. (2022) Melphalan: Recent insights on synthetic, analytical and medicinal aspects., 238 [PMID:35665692] [10.1016/j.ejmech.2022.114494] |
Source
Source(1):