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ID: ALA5093811
PubChem CID: 166635156
Max Phase: Preclinical
Molecular Formula: C20H16Cl2F3N3O2
Molecular Weight: 458.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(CO)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(Nc2ccc(C(F)(F)F)cc2)C1
Standard InChI: InChI=1S/C20H16Cl2F3N3O2/c21-14-6-5-13-18(17(14)22)26-15-7-8-28(16(30)9-29)10-19(13,15)27-12-3-1-11(2-4-12)20(23,24)25/h1-6,27,29H,7-10H2
Standard InChI Key: URJWPKRIWFUUQY-UHFFFAOYSA-N
Molfile:
RDKit 2D 30 33 0 0 0 0 0 0 0 0999 V2000 15.3621 -28.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8786 -29.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2162 -29.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1788 -28.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5166 -29.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0385 -29.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5285 -30.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3030 -29.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3107 -30.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0204 -30.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7270 -30.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7193 -29.4036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0050 -28.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0658 -28.9231 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.7359 -30.4221 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17.2972 -28.5976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4239 -28.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1347 -29.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8750 -28.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6682 -28.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2458 -27.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0309 -26.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2332 -26.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6592 -27.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4178 -28.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8393 -28.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6059 -26.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3963 -26.4815 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19.3905 -25.4856 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 20.1821 -25.6879 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 6 2 0 5 4 2 0 4 1 1 0 5 6 1 0 6 7 1 0 7 9 2 0 8 5 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 2 14 1 0 3 15 1 0 8 16 1 0 12 17 1 0 17 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 17 25 2 0 18 26 1 0 22 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 M END
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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: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 458.27 | Molecular Weight (Monoisotopic): 457.0572 | AlogP: 4.63 | #Rotatable Bonds: 3 |
Polar Surface Area: 64.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.63 | CX Basic pKa: 3.25 | CX LogP: 3.91 | CX LogD: 3.91 |
Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.71 | Np Likeness Score: -0.76 |
1. Tan J, Wu B, Chen T, Fan C, Zhao J, Xiong C, Feng C, Xiao R, Ding C, Tang W, Zhang A.. (2021) Synthesis and Pharmacological Evaluation of Tetrahydro-γ-carboline Derivatives as Potent Anti-inflammatory Agents Targeting Cyclic GMP-AMP Synthase., 64 (11.0): [PMID:34044539] [10.1021/acs.jmedchem.1c00398] |
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