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ID: ALA5267989
Max Phase: Preclinical
Molecular Formula: C18H14BrN3O2
Molecular Weight: 384.23
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)N/N=C\c2ccccc2O)c2cc(Br)ccc2n1
Standard InChI: InChI=1S/C18H14BrN3O2/c1-11-8-15(14-9-13(19)6-7-16(14)21-11)18(24)22-20-10-12-4-2-3-5-17(12)23/h2-10,23H,1H3,(H,22,24)/b20-10-
Standard InChI Key: MTVVJOBPGQXHML-JMIUGGIZSA-N
Associated Targets(Human)
DLD-1 17511 Activities
SW480 6023 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: 384.23 | Molecular Weight (Monoisotopic): 383.0269 | AlogP: 3.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.75 | CX Basic pKa: 2.24 | CX LogP: 3.72 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -1.57 |
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):