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ID: ALA523396
Max Phase: Preclinical
Molecular Formula: C25H26N2O6S
Molecular Weight: 482.56
Molecule Type: Small molecule
Associated Items:
ID: ALA523396
Max Phase: Preclinical
Molecular Formula: C25H26N2O6S
Molecular Weight: 482.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(C(=O)c2c(N)sc3c2CCN(C(=O)OCc2ccccc2)C3)cc(OC)c1OC
Standard InChI: InChI=1S/C25H26N2O6S/c1-30-18-11-16(12-19(31-2)23(18)32-3)22(28)21-17-9-10-27(13-20(17)34-24(21)26)25(29)33-14-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14,26H2,1-3H3
Standard InChI Key: MWLYDGLECFVMIT-UHFFFAOYSA-N
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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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 482.56 | Molecular Weight (Monoisotopic): 482.1512 | AlogP: 4.28 | #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: 4.41 | CX LogD: 4.41 |
Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: -0.76 |
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] |
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