| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4779332
Max Phase: Preclinical
Molecular Formula: C23H17ClN4S
Molecular Weight: 416.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C(=N\Nc1ccnc2cc(Cl)ccc12)c1ccc2c(c1)Nc1ccccc1S2
Standard InChI: InChI=1S/C23H17ClN4S/c1-14(27-28-18-10-11-25-20-13-16(24)7-8-17(18)20)15-6-9-23-21(12-15)26-19-4-2-3-5-22(19)29-23/h2-13,26H,1H3,(H,25,28)/b27-14+
Standard InChI Key: SNIGJSJMSLIRQN-MZJWZYIUSA-N
Associated Targets(non-human)
N2a 708 Activities
ScN2a 522 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: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 416.94 | Molecular Weight (Monoisotopic): 416.0862 | AlogP: 6.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.08 | CX LogP: 6.06 | CX LogD: 6.04 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.25 | Np Likeness Score: -1.51 |
References
| 1. Zaccagnini L,Rossetti G,Tran TH,Salzano G,Gandini A,Colini Baldeschi A,Bolognesi ML,Carloni P,Legname G. (2020) In silico/in vitro screening and hit evaluation identified new phenothiazine anti-prion derivatives., 196 [PMID:32325366] [10.1016/j.ejmech.2020.112295] |
Source
Source(1):