ID: ALA4290602
Chembl Id: CHEMBL4290602
PubChem CID: 145989331
Max Phase: Preclinical
Molecular Formula: C23H38Cl2IN6O4P
Molecular Weight: 564.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(COP(=O)(NCCCCC[N+](C)(C)Cc2ccccc2)N(CCCl)CCCl)cnc1[N+](=O)[O-].[I-]
Standard InChI: InChI=1S/C23H38Cl2N6O4P.HI/c1-28-22(18-26-23(28)30(32)33)20-35-36(34,29(15-12-24)16-13-25)27-14-8-5-9-17-31(2,3)19-21-10-6-4-7-11-21;/h4,6-7,10-11,18H,5,8-9,12-17,19-20H2,1-3H3,(H,27,34);1H/q+1;/p-1
Standard InChI Key: DGPZRGHYSZHAAL-UHFFFAOYSA-M
| 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: Small molecule | 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: 564.48 | Molecular Weight (Monoisotopic): 563.2064 | AlogP: 4.77 | #Rotatable Bonds: 18 |
| Polar Surface Area: 102.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.82 | CX Basic pKa: ┄ | CX LogP: -0.82 | CX LogD: -0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.07 | Np Likeness Score: -0.27 |
| 1. Ghedira D, Voissière A, Peyrode C, Kraiem J, Gerard Y, Maubert E, Vivier M, Miot-Noirault E, Chezal JM, Farhat F, Weber V.. (2018) Structure-activity relationship study of hypoxia-activated prodrugs for proteoglycan-targeted chemotherapy in chondrosarcoma., 158 [PMID:30199705] [10.1016/j.ejmech.2018.08.060] |
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