| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA116673
Max Phase: Preclinical
Molecular Formula: C28H31N5O4S
Molecular Weight: 533.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CCCCO/N=C(\c1ccc(NC(=O)C2CSC(c3cccnc3)N2)cc1)c1cccnc1
Standard InChI: InChI=1S/C28H31N5O4S/c1-2-36-25(34)9-3-4-16-37-33-26(21-7-5-14-29-17-21)20-10-12-23(13-11-20)31-27(35)24-19-38-28(32-24)22-8-6-15-30-18-22/h5-8,10-15,17-18,24,28,32H,2-4,9,16,19H2,1H3,(H,31,35)/b33-26+
Standard InChI Key: LWTNPEWHYKLUGO-MHTZHOPKSA-N
Associated Targets(Human)
Thromboxane-A synthase 3355 Activities
Associated Targets(non-human)
Oryctolagus cuniculus 11301 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Thromboxane-A synthase 658 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: 533.65 | Molecular Weight (Monoisotopic): 533.2097 | AlogP: 4.32 | #Rotatable Bonds: 12 |
| Polar Surface Area: 114.80 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.99 | CX Basic pKa: 5.87 | CX LogP: 3.58 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.15 | Np Likeness Score: -0.70 |
References
| 1. Fujita M, Seki T, Inada H, Shimizu K, Takahama A, Sano T.. (2002) Approach to dual-acting platelet activating factor (PAF) receptor antagonist/thromboxane synthase inhibitor (TxSI) based on the link of PAF antagonists and TxSIs., 12 (3): [PMID:11814792] [10.1016/s0960-894x(01)00731-4] |
Source
Source(1):