ID: ALA555601
Chembl Id: CHEMBL555601
PubChem CID: 22218598
Max Phase: Preclinical
Molecular Formula: C21H28Cl2IN3O
Molecular Weight: 409.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C(=O)NCCC[N+](C)(C)C)c1ccccc1Nc1c(Cl)cccc1Cl.[I-]
Standard InChI: InChI=1S/C21H27Cl2N3O.HI/c1-15(21(27)24-13-8-14-26(2,3)4)16-9-5-6-12-19(16)25-20-17(22)10-7-11-18(20)23;/h5-7,9-12,15,25H,8,13-14H2,1-4H3;1H
Standard InChI Key: JKEBMAGXVDRAPC-UHFFFAOYSA-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: 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 |
|---|
| Molecular Weight: 409.38 | Molecular Weight (Monoisotopic): 408.1604 | AlogP: 5.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.13 | CX LogD: 0.13 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -0.62 |
| 1. Sablone MR, Cesta MC, Moriconi A, Aramini A, Bizzarri C, Di Giacinto C, Di Bitondo R, Gloaguen I, Aschi M, Crucianelli M, Bertini R, Allegretti M.. (2009) Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors., 19 (15): [PMID:19560921] [10.1016/j.bmcl.2009.06.027] |
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