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ID: ALA4094475
Max Phase: Preclinical
Molecular Formula: C25H27NO7S
Molecular Weight: 485.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(C)(C)c1ccc([N+](=O)[O-])s1
Standard InChI: InChI=1S/C25H27NO7S/c1-25(2,22-11-12-23(34-22)26(27)28)33-19-13-16(9-10-18(19)29-3)7-8-17-14-20(30-4)24(32-6)21(15-17)31-5/h7-15H,1-6H3/b8-7-
Standard InChI Key: WZSKVKFBTMLUAY-FPLPWBNLSA-N
Associated Targets(Human)
NADPH--cytochrome P450 reductase 112 Activities
Tubulin 5180 Activities
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A549 127892 Activities
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Associated Targets(non-human)
NADPH--cytochrome P450 reductase 42 Activities
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4T1 1737 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: 485.56 | Molecular Weight (Monoisotopic): 485.1508 | AlogP: 6.18 | #Rotatable Bonds: 10 |
| Polar Surface Area: 89.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.97 | CX LogD: 5.97 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.19 | Np Likeness Score: -0.27 |
References
| 1. Winn BA, Shi Z, Carlson GJ, Wang Y, Nguyen BL, Kelly EM, Ross RD, Hamel E, Chaplin DJ, Trawick ML, Pinney KG.. (2017) Bioreductively activatable prodrug conjugates of phenstatin designed to target tumor hypoxia., 27 (3): [PMID:28007448] [10.1016/j.bmcl.2016.11.093] |
| 2. Winn BA, Devkota L, Kuch B, MacDonough MT, Strecker TE, Wang Y, Shi Z, Gerberich JL, Mondal D, Ramirez AJ, Hamel E, Chaplin DJ, Davis P, Mason RP, Trawick ML, Pinney KG.. (2020) Bioreductively Activatable Prodrug Conjugates of Combretastatin A-1 and Combretastatin A-4 as Anticancer Agents Targeted toward Tumor-Associated Hypoxia., 83 (4): [PMID:32196334] [10.1021/acs.jnatprod.9b00773] |
Source
Source(1):