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ID: ALA5290294
Max Phase: Preclinical
Molecular Formula: C20H25BrN2O4
Molecular Weight: 437.33
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Nc2c(C(=O)NOCC(O)CO)cc(Br)c(C)c2C)c(C)c1
Standard InChI: InChI=1S/C20H25BrN2O4/c1-11-5-6-18(12(2)7-11)22-19-14(4)13(3)17(21)8-16(19)20(26)23-27-10-15(25)9-24/h5-8,15,22,24-25H,9-10H2,1-4H3,(H,23,26)
Standard InChI Key: AFFQWGYHTUODJN-UHFFFAOYSA-N
Associated Targets(Human)
DLD-1 17511 Activities
HCT-116 91556 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 437.33 | Molecular Weight (Monoisotopic): 436.0998 | AlogP: 3.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.70 | CX Basic pKa: | CX LogP: 5.44 | CX LogD: 5.44 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -0.73 |
References
| 1. Phull MS, Jadav SS, Gundla R, Mainkar PS.. (2021) A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors., 212 [PMID:33445154] [10.1016/j.ejmech.2020.113149] |
Source
Source(1):