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ID: ALA4166467
Max Phase: Preclinical
Molecular Formula: C21H24N4O2S
Molecular Weight: 396.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC1C2CCCC1CN(Cc1ccc3c(c1)Nc1nccnc1S3)C2
Standard InChI: InChI=1S/C21H24N4O2S/c26-19(27)9-16-14-2-1-3-15(16)12-25(11-14)10-13-4-5-18-17(8-13)24-20-21(28-18)23-7-6-22-20/h4-8,14-16H,1-3,9-12H2,(H,22,24)(H,26,27)
Standard InChI Key: JZNVJUVWROSXIW-UHFFFAOYSA-N
Associated Targets(Human)
Intercellular adhesion molecule-1 260 Activities
Vascular cell adhesion protein 1 212 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Rattus norvegicus 775804 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: 396.52 | Molecular Weight (Monoisotopic): 396.1620 | AlogP: 4.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.35 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.13 | CX Basic pKa: 8.99 | CX LogP: 0.57 | CX LogD: 0.56 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.43 |
References
| 1. Pluta K, Jeleń M, Morak-Młodawska B, Zimecki M, Artym J, Kocięba M, Zaczyńska E.. (2017) Azaphenothiazines - promising phenothiazine derivatives. An insight into nomenclature, synthesis, structure elucidation and biological properties., 138 [PMID:28734245] [10.1016/j.ejmech.2017.07.009] |
| 2. Pluta K, Jeleń M, Morak-Młodawska B, Zimecki M, Artym J, Kocięba M, Zaczyńska E.. (2017) Azaphenothiazines - promising phenothiazine derivatives. An insight into nomenclature, synthesis, structure elucidation and biological properties., 138 [PMID:28734245] [10.1016/j.ejmech.2017.07.009] |
Source
Source(1):