ID: ALA558314
Chembl Id: CHEMBL558314
PubChem CID: 9809579
Max Phase: Preclinical
Molecular Formula: C34H36N6O5S
Molecular Weight: 640.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCOc1ccccc1C(=O)N(Cc1ccc(OCCCN=C(N)N)cc1)c1nc2ccc(Oc3ccc(O)cc3)cc2s1
Standard InChI: InChI=1S/C34H36N6O5S/c35-17-3-19-44-30-6-2-1-5-28(30)32(42)40(22-23-7-11-25(12-8-23)43-20-4-18-38-33(36)37)34-39-29-16-15-27(21-31(29)46-34)45-26-13-9-24(41)10-14-26/h1-2,5-16,21,41H,3-4,17-20,22,35H2,(H4,36,37,38)
Standard InChI Key: BLHUKYKUAQAMCB-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: 640.77 | Molecular Weight (Monoisotopic): 640.2468 | AlogP: 5.41 | #Rotatable Bonds: 15 |
| Polar Surface Area: 171.54 | Molecular Species: BASE | HBA: 9 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 9.69 | CX Basic pKa: 12.48 | CX LogP: 4.06 | CX LogD: -0.14 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.07 | Np Likeness Score: -0.96 |
| 1. Duggan PJ, Lewis RJ, Phei Lok Y, Lumsden NG, Tuck KL, Yang A.. (2009) Low molecular weight non-peptide mimics of omega-conotoxin GVIA., 19 (10): [PMID:19362476] [10.1016/j.bmcl.2009.03.130] |
| 2. Sairaman A, Cardoso FC, Bispat A, Lewis RJ, Duggan PJ, Tuck KL.. (2018) Synthesis and evaluation of aminobenzothiazoles as blockers of N- and T-type calcium channels., 26 (11): [PMID:29622412] [10.1016/j.bmc.2018.03.031] |
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