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ID: ALA425916
Max Phase: Preclinical
Molecular Formula: C26H25NO7
Molecular Weight: 463.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)[C@H]2O
Standard InChI: InChI=1S/C26H25NO7/c28-23(29)16-33-22-13-7-12-21-20(22)14-15-26(32,24(21)30)17-34-25(31)27(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,24,30,32H,14-17H2,(H,28,29)/t24-,26-/m0/s1
Standard InChI Key: IJQVCFYGSGMSPC-AHWVRZQESA-N
Associated Targets(Human)
Cell line 371 Activities
Homo sapiens 32628 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 463.49 | Molecular Weight (Monoisotopic): 463.1631 | AlogP: 3.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 116.53 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.53 | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 0.18 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.49 | Np Likeness Score: 0.17 |
References
| 1. Hattori K, Tanaka A, Okitsu O, Tabuchi S, Taniguchi K, Nishio M, Koyama S, Higaki M, Seki J, Sakane K.. (2005) Discovery of diphenylcarbamate derivatives as highly potent and selective IP receptor agonists: orally active prostacyclin mimetics. Part 3., 15 (12): [PMID:15914004] [10.1016/j.bmcl.2005.04.047] |
| 2. Takamura F, Tanaka A, Takasugi H, Taniguchi K, Nishio M, Seki J, Hattori K.. (2006) Metabolism investigation leading to novel drug design 2: orally active prostacyclin mimetics. Part 5., 16 (17): [PMID:16824754] [10.1016/j.bmcl.2006.06.033] |
Source
Source(1):