ID: ALA200680
Chembl Id: CHEMBL200680
PubChem CID: 44405212
Max Phase: Preclinical
Molecular Formula: C27H27FN4O2
Molecular Weight: 458.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1cc2ncccc2cc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
Standard InChI: InChI=1S/C27H27FN4O2/c1-18(33)30-26-14-25-20(3-2-12-29-25)13-21(26)6-11-27(34)32-23-9-10-24(32)17-31(16-23)15-19-4-7-22(28)8-5-19/h2-8,11-14,23-24H,9-10,15-17H2,1H3,(H,30,33)/b11-6+
Standard InChI Key: AHYXGZDCECWMIM-IZZDOVSWSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 458.54 | Molecular Weight (Monoisotopic): 458.2118 | AlogP: 4.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.50 | CX Basic pKa: 6.79 | CX LogP: 3.41 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.58 | Np Likeness Score: -1.13 |
| 1. Revesz L, Bollbuck B, Buhl T, Eder J, Esser R, Feifel R, Heng R, Hiestand P, Jachez-Demange B, Loetscher P, Sparrer H, Schlapbach A, Waelchli R.. (2005) Novel CCR1 antagonists with oral activity in the mouse collagen induced arthritis., 15 (23): [PMID:16198561] [10.1016/j.bmcl.2005.08.057] |
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