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ID: ALA5083074
Max Phase: Preclinical
Molecular Formula: C30H35FN2O11S2
Molecular Weight: 682.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCCSSCCOCCOCCOc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O)c1)OCn1cc(F)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C30H35FN2O11S2/c31-23-18-33(30(40)32-29(23)39)19-44-27(38)2-1-14-45-46-15-13-42-10-9-41-11-12-43-22-16-25(36)28(26(37)17-22)24(35)8-5-20-3-6-21(34)7-4-20/h3-4,6-7,16-18,34,36-37H,1-2,5,8-15,19H2,(H,32,39,40)
Standard InChI Key: AULHXDFINRSKCG-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
HT-29 80576 Activities
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NHDF 1164 Activities
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Colon cancer cell line 58 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 682.75 | Molecular Weight (Monoisotopic): 682.1666 | AlogP: 3.38 | #Rotatable Bonds: 21 |
| Polar Surface Area: 186.61 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.00 | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.06 | Np Likeness Score: -0.13 |
References
| 1. Chang CK, Chiu PF, Yang HY, Juang YP, Lai YH, Lin TS, Hsu LC, Yu LC, Liang PH.. (2021) Targeting Colorectal Cancer with Conjugates of a Glucose Transporter Inhibitor and 5-Fluorouracil., 64 (8.0): [PMID:33819035] [10.1021/acs.jmedchem.0c00897] |
Source
Source(1):