ID: ALA569366
Chembl Id: CHEMBL569366
PubChem CID: 45272452
Max Phase: Preclinical
Molecular Formula: C20H25Cl2N3O
Molecular Weight: 394.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C(=O)NCCCN(C)C)c1ccccc1Nc1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C20H25Cl2N3O/c1-14(20(26)23-12-7-13-25(2)3)15-8-4-5-11-18(15)24-19-16(21)9-6-10-17(19)22/h4-6,8-11,14,24H,7,12-13H2,1-3H3,(H,23,26)
Standard InChI Key: UWYFNSWZGGGISG-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: 394.35 | Molecular Weight (Monoisotopic): 393.1375 | AlogP: 4.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 44.37 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.30 | CX LogP: 4.30 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -1.12 |
| 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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