| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219909
Max Phase: Preclinical
Molecular Formula: C29H35Cl2N5O2
Molecular Weight: 556.54
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/C=N\Nc2ccc(CN[C@@H](Cc3ccc(N(CCCl)CCCl)cc3)C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C29H35Cl2N5O2/c1-35(2)26-11-7-24(8-12-26)21-33-34-25-9-3-23(4-10-25)20-32-28(29(37)38)19-22-5-13-27(14-6-22)36(17-15-30)18-16-31/h3-14,21,28,32,34H,15-20H2,1-2H3,(H,37,38)/b33-21-/t28-/m0/s1
Standard InChI Key: BACKHDGUPPTUNZ-QPSGIHIHSA-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: 556.54 | Molecular Weight (Monoisotopic): 555.2168 | AlogP: 5.27 | #Rotatable Bonds: 15 |
| Polar Surface Area: 80.20 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.04 | CX Basic pKa: 9.70 | CX LogP: 4.08 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.13 | Np Likeness Score: -0.91 |
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):