ID: ALA1950805
Chembl Id: CHEMBL1950805
PubChem CID: 56945410
Max Phase: Preclinical
Molecular Formula: C21H17IN2O5
Molecular Weight: 504.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)c4ccccc4c3c2)[C@H]1C(=O)O
Standard InChI: InChI=1S/C21H17IN2O5/c22-16-10-11-5-6-12(9-15(11)13-3-1-2-4-14(13)16)19(25)24-8-7-23-17(20(26)27)18(24)21(28)29/h1-6,9-10,17-18,23H,7-8H2,(H,26,27)(H,28,29)/t17-,18+/m0/s1
Standard InChI Key: OETACQDMBICFOM-ZWKOTPCHSA-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: 504.28 | Molecular Weight (Monoisotopic): 504.0182 | AlogP: 2.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 106.94 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.68 | CX Basic pKa: 7.81 | CX LogP: 0.81 | CX LogD: -2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: -0.22 |
| 1. Irvine MW, Costa BM, Dlaboga D, Culley GR, Hulse R, Scholefield CL, Atlason P, Fang G, Eaves R, Morley R, Mayo-Martin MB, Amici M, Bortolotto ZA, Donaldson L, Collingridge GL, Molnár E, Monaghan DT, Jane DE.. (2012) Piperazine-2,3-dicarboxylic acid derivatives as dual antagonists of NMDA and GluK1-containing kainate receptors., 55 (1): [PMID:22111545] [10.1021/jm201230z] |
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