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ID: ALA3903665
Max Phase: Preclinical
Molecular Formula: C26H26ClF5N6O2
Molecular Weight: 584.98
Molecule Type: Small molecule
Associated Items:
ID: ALA3903665
Max Phase: Preclinical
Molecular Formula: C26H26ClF5N6O2
Molecular Weight: 584.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@H](O)C3)ccc12
Standard InChI: InChI=1S/C26H26ClF5N6O2/c27-18-2-3-19-17(1-4-21(36-19)38-8-5-16(39)14-38)22(18)23(40)33-13-20(37-9-6-25(28,29)7-10-37)15-11-34-24(35-12-15)26(30,31)32/h1-4,11-12,16,20,39H,5-10,13-14H2,(H,33,40)/t16-,20?/m0/s1
Standard InChI Key: FUERKKHTGJMGSR-DJZRFWRSSA-N
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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: 584.98 | Molecular Weight (Monoisotopic): 584.1726 | AlogP: 4.47 | #Rotatable Bonds: 6 |
Polar Surface Area: 94.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 13.94 | CX Basic pKa: 5.86 | CX LogP: 4.10 | CX LogD: 4.09 |
Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.41 | Np Likeness Score: -1.44 |
1. Rech JC, Bhattacharya A, Branstetter BJ, Love CJ, Leenaerts JE, Cooymans LP, Eckert WA, Ao H, Wang Q, Chaplan SR, Wickenden AD, Lebsack AD, Breitenbucher JG.. (2016) The discovery and preclinical characterization of 6-chloro-N-(2-(4,4-difluoropiperidin-1-yl)-2-(2-(trifluoromethyl)pyrimidin-5-yl)ethyl)quinoline-5-carboxamide based P2X7 antagonists., 26 (19): [PMID:27595421] [10.1016/j.bmcl.2016.08.029] |
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