ID: ALA370596
Chembl Id: CHEMBL370596
PubChem CID: 10388824
Max Phase: Preclinical
Molecular Formula: C27H28FN3O2
Molecular Weight: 445.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1cc2ccccc2cc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
Standard InChI: InChI=1S/C27H28FN3O2/c1-19-17-30(18-21-7-10-25(28)11-8-21)13-14-31(19)27(33)12-9-24-15-22-5-3-4-6-23(22)16-26(24)29-20(2)32/h3-12,15-16,19H,13-14,17-18H2,1-2H3,(H,29,32)/b12-9+/t19-/m1/s1
Standard InChI Key: OKPDPHQVVCXCIO-VSRDTVRMSA-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 |
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| Molecular Weight: 445.54 | Molecular Weight (Monoisotopic): 445.2166 | AlogP: 4.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.65 | CX Basic pKa: 6.63 | CX LogP: 4.13 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.58 | Np Likeness Score: -1.11 |
| 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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