ID: ALA198966
Chembl Id: CHEMBL198966
PubChem CID: 44405203
Max Phase: Preclinical
Molecular Formula: C23H23ClFN3O3
Molecular Weight: 443.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1cc(Cl)cc2cc(C(=O)N3CCN(Cc4ccc(F)cc4)C[C@H]3C)oc12
Standard InChI: InChI=1S/C23H23ClFN3O3/c1-14-12-27(13-16-3-5-19(25)6-4-16)7-8-28(14)23(30)21-10-17-9-18(24)11-20(22(17)31-21)26-15(2)29/h3-6,9-11,14H,7-8,12-13H2,1-2H3,(H,26,29)/t14-/m1/s1
Standard InChI Key: KLJZRXRGXVOHNC-CQSZACIVSA-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: 443.91 | Molecular Weight (Monoisotopic): 443.1412 | AlogP: 4.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.93 | CX Basic pKa: 6.14 | CX LogP: 3.32 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -1.66 |
| 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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