| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA291813
Max Phase: Preclinical
Molecular Formula: C22H27N5S
Molecular Weight: 393.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc(N/C(=N/C2CCCCC2)Nc2nccs2)c2ccccc2n1
Standard InChI: InChI=1S/C22H27N5S/c1-15(2)19-14-20(17-10-6-7-11-18(17)25-19)26-21(27-22-23-12-13-28-22)24-16-8-4-3-5-9-16/h6-7,10-16H,3-5,8-9H2,1-2H3,(H2,23,24,25,26,27)
Standard InChI Key: XYNKPCVBAICDRS-UHFFFAOYSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
Rattus norvegicus 775804 Activities
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Cyclooxygenase 304 Activities
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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: 393.56 | Molecular Weight (Monoisotopic): 393.1987 | AlogP: 6.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.32 | CX LogP: 6.03 | CX LogD: 5.77 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -1.15 |
References
| 1. Rachlin S, Bramm E, Ahnfelt-Rønne I, Arrigoni-Martelli E.. (1980) Basic antiinflammatory compounds. N,N',N''-Trisubstituted guanidines., 23 (1): [PMID:6965727] [10.1021/jm00175a004] |
Source
Source(1):