ID: ALA5220270
Chembl Id: CHEMBL5220270
PubChem CID: 168298870
Max Phase: Preclinical
Molecular Formula: C19H33Cl2IN4O
Molecular Weight: 404.41
Associated Items:
Canonical SMILES: C[N+](C)(C)CCCNC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1.[I-]
Standard InChI: InChI=1S/C19H32Cl2N4O.HI/c1-25(2,3)14-4-11-23-19(26)18(22)15-16-5-7-17(8-6-16)24(12-9-20)13-10-21;/h5-8,18H,4,9-15,22H2,1-3H3;1H/t18-;/m0./s1
Standard InChI Key: WSOAOMFKXOHXIL-FERBBOLQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 404.41 | Molecular Weight (Monoisotopic): 403.2026 | AlogP: 2.05 | #Rotatable Bonds: 12 |
| Polar Surface Area: 58.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.07 | CX LogP: -2.15 | CX LogD: -2.91 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.32 | Np Likeness Score: -0.15 |
| 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] |
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