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ID: ALA4166036
Max Phase: Preclinical
Molecular Formula: C18H24N6O2S2
Molecular Weight: 420.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)S(=O)(=O)NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
Standard InChI: InChI=1S/C18H24N6O2S2/c1-23(2)28(25,26)22-14-5-9-24(10-6-14)12-13-3-4-16-15(11-13)21-17-18(27-16)20-8-7-19-17/h3-4,7-8,11,14,22H,5-6,9-10,12H2,1-2H3,(H,19,21)
Standard InChI Key: VZGWNSNZYLKVEB-UHFFFAOYSA-N
Associated Targets(Human)
HUVEC 11049 Activities
Intercellular adhesion molecule-1 260 Activities
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Vascular cell adhesion protein 1 212 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 420.56 | Molecular Weight (Monoisotopic): 420.1402 | AlogP: 2.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.46 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.65 | CX Basic pKa: 7.18 | CX LogP: 0.84 | CX LogD: 0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.52 |
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] |
Source
Source(1):