| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA496117
Max Phase: Preclinical
Molecular Formula: C21H26N2O6S
Molecular Weight: 434.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOC(=O)N1CCc2c(sc(N)c2C(=O)c2cc(OC)c(OC)c(OC)c2)C1
Standard InChI: InChI=1S/C21H26N2O6S/c1-5-8-29-21(25)23-7-6-13-16(11-23)30-20(22)17(13)18(24)12-9-14(26-2)19(28-4)15(10-12)27-3/h9-10H,5-8,11,22H2,1-4H3
Standard InChI Key: WTBVMXMRARAFQX-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
Associated Targets(non-human)
FM3A 1296 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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L1210 27553 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: 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: 434.51 | Molecular Weight (Monoisotopic): 434.1512 | AlogP: 3.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -0.78 |
References
| 1. Romagnoli R, Baraldi PG, Carrion MD, Cruz-Lopez O, Cara CL, Tolomeo M, Grimaudo S, Di Cristina A, Pipitone MR, Balzarini J, Kandil S, Brancale A, Sarkar T, Hamel E.. (2008) Synthesis and biological evaluation of 2-amino-3-(3',4',5'-trimethoxybenzoyl)-6-substituted-4,5,6,7-tetrahydrothieno[2,3-c]pyridine derivatives as antimitotic agents and inhibitors of tubulin polymerization., 18 (18): [PMID:18725179] [10.1016/j.bmcl.2008.08.006] |
Source
Source(1):