ID: ALA4543647
Chembl Id: CHEMBL4543647
PubChem CID: 132942891
Max Phase: Preclinical
Molecular Formula: C35H36N2O5
Molecular Weight: 564.68
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccccc1)CC2
Standard InChI: InChI=1S/C35H36N2O5/c1-39-29-19-25-15-17-36(33(23-11-7-5-8-12-23)27(25)21-31(29)41-3)35(38)37-18-16-26-20-30(40-2)32(42-4)22-28(26)34(37)24-13-9-6-10-14-24/h5-14,19-22,33-34H,15-18H2,1-4H3/t33-,34-/m0/s1
Standard InChI Key: WEFAJZMOKCWZDL-HEVIKAOCSA-N
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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 |
| 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: 564.68 | Molecular Weight (Monoisotopic): 564.2624 | AlogP: 6.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.00 | CX LogD: 6.00 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.27 | Np Likeness Score: -0.06 |
| 1. De Petrocellis L, Arroyo FJ, Orlando P, Schiano Moriello A, Vitale RM, Amodeo P, Sánchez A, Roncero C, Bianchini G, Martín MA, López-Alvarado P, Menéndez JC.. (2016) Tetrahydroisoquinoline-Derived Urea and 2,5-Diketopiperazine Derivatives as Selective Antagonists of the Transient Receptor Potential Melastatin 8 (TRPM8) Channel Receptor and Antiprostate Cancer Agents., 59 (12): [PMID:27232526] [10.1021/acs.jmedchem.5b01448] |
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