ID: ALA359320
Chembl Id: CHEMBL359320
PubChem CID: 12858138
Max Phase: Preclinical
Molecular Formula: C15H17ClN4S
Molecular Weight: 320.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCCN1c2ccccc2Sc2ncc(Cl)nc21
Standard InChI: InChI=1S/C15H17ClN4S/c1-19(2)8-5-9-20-11-6-3-4-7-12(11)21-15-14(20)18-13(16)10-17-15/h3-4,6-7,10H,5,8-9H2,1-2H3
Standard InChI Key: RTJNOITYQUBMNS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 320.85 | Molecular Weight (Monoisotopic): 320.0862 | AlogP: 3.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.20 | CX LogP: 3.51 | CX LogD: 1.71 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: -1.45 |
| 1. Saari WS, Cochran DW, Lee YC, Cresson EL, Springer JP, Williams M, Totaro JA, Yarbrough GG.. (1983) Preparation of some 10-[3-(dimethylamino)-1-propyl]-10H-pyrazino[2,3-b][1,4] benzothiazines as potential neuroleptics., 26 (4): [PMID:6132009] [10.1021/jm00358a020] |
| 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] |
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