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ID: ALA456156
Max Phase: Preclinical
Molecular Formula: C21H17NOS
Molecular Weight: 331.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cccc(C2=Nc3ccccc3SC(c3ccccc3)C2)c1
Standard InChI: InChI=1S/C21H17NOS/c23-17-10-6-9-16(13-17)19-14-21(15-7-2-1-3-8-15)24-20-12-5-4-11-18(20)22-19/h1-13,21,23H,14H2
Standard InChI Key: DZJYISGBNCCXKA-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Butyrylcholinesterase 7174 Activities
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Associated Targets(non-human)
Agrobacterium tumefaciens 620 Activities
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Acetylcholinesterase 12221 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: 331.44 | Molecular Weight (Monoisotopic): 331.1031 | AlogP: 5.75 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.59 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.18 | CX Basic pKa: 1.11 | CX LogP: 5.53 | CX LogD: 5.47 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -0.47 |
References
| 1. Ansari FL, Iftikhar F, Ihsan-Ul-Haq, Mirza B, Baseer M, Rashid U.. (2008) Solid-phase synthesis and biological evaluation of a parallel library of 2,3-dihydro-1,5-benzothiazepines., 16 (16): [PMID:18650096] [10.1016/j.bmc.2008.07.009] |
| 2. Ansari FL, Kalsoom S, Zaheer-ul-Haq, Ali Z, Jabeen F. (2012) In silico studies on 2,3-dihydro-1,5-benzothiazepines as cholinesterase inhibitors, 21 (9): [10.1007/s00044-011-9754-6] |
| 3. Jabeen F, Oliferenko PV, Oliferenko AA, Pillai GG, Ansari FL, Hall CD, Katritzky AR.. (2014) Dual inhibition of the α-glucosidase and butyrylcholinesterase studied by molecular field topology analysis., 80 [PMID:24780600] [10.1016/j.ejmech.2014.04.018] |
Source
Source(1):