ID: ALA4559982
PubChem CID: 24863547
Max Phase: Preclinical
Molecular Formula: C19H22Cl3F3N4O
Molecular Weight: 485.77
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(N2CCC(C(N)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)c(Cl)cc1Cl
Standard InChI: InChI=1S/C19H22Cl3F3N4O/c1-10-17(22)18(19(23,24)25)27-29(10)9-14(26)11-3-5-28(6-4-11)15-8-16(30-2)13(21)7-12(15)20/h7-8,11,14H,3-6,9,26H2,1-2H3
Standard InChI Key: UPQLGWFORCITKV-UHFFFAOYSA-N
Molfile:
RDKit 2D
30 32 0 0 0 0 0 0 0 0999 V2000
5.4319 -13.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4306 -14.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1455 -14.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8620 -14.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8591 -13.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1437 -13.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7159 -14.9974 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5770 -14.9964 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7173 -13.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7171 -12.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5720 -13.3393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2853 -13.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9961 -13.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9973 -12.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2814 -12.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5643 -12.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7117 -12.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4262 -12.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7117 -11.2769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1406 -12.1019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8919 -12.4340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4440 -11.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0315 -11.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2245 -11.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6105 -10.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3669 -10.3527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
13.2644 -11.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6000 -12.6608 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13.7493 -11.2397 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14.0874 -11.9041 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
2 7 1 0
4 8 1 0
1 9 1 0
9 10 1 0
5 11 1 0
11 12 1 0
11 16 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
14 17 1 0
17 18 1 0
17 19 1 0
18 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 20 1 0
24 25 1 0
23 26 1 0
22 27 1 0
27 28 1 0
27 29 1 0
27 30 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 485.77 | Molecular Weight (Monoisotopic): 484.0811 | AlogP: 5.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.31 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.95 | CX LogP: 5.16 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -1.32 |
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| 12. Santella, Joseph B JB and 26 more authors. 2014-09-25 Discovery of the CCR1 antagonist, BMS-817399, for the treatment of rheumatoid arthritis. [PMID:25101488] |
| 13. Gege, Christian and 15 more authors. 2018-05-15 Identification and biological evaluation of thiazole-based inverse agonists of RORγt. [PMID:29631962] |
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