ID: ALA199412
Chembl Id: CHEMBL199412
PubChem CID: 10072252
Max Phase: Preclinical
Molecular Formula: C26H27FN4O2
Molecular Weight: 446.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1cc2ncccc2cc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
Standard InChI: InChI=1S/C26H27FN4O2/c1-18-16-30(17-20-5-8-23(27)9-6-20)12-13-31(18)26(33)10-7-22-14-21-4-3-11-28-24(21)15-25(22)29-19(2)32/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,29,32)/b10-7+/t18-/m1/s1
Standard InChI Key: MVIVWOSZVYNMQN-RUJXFNLJSA-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: 446.53 | Molecular Weight (Monoisotopic): 446.2118 | AlogP: 4.08 | #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: 6.63 | CX LogP: 3.30 | CX LogD: 3.23 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: -1.34 |
| 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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