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ID: ALA4441782
Max Phase: Preclinical
Molecular Formula: C11H8FN3O2
Molecular Weight: 233.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1nc[nH]c1/C=C/c1cccc(F)c1
Standard InChI: InChI=1S/C11H8FN3O2/c12-9-3-1-2-8(6-9)4-5-10-11(15(16)17)14-7-13-10/h1-7H,(H,13,14)/b5-4+
Standard InChI Key: RWUGDIBBLCDONA-SNAWJCMRSA-N
Associated Targets(Human)
NCI-H1703 410 Activities
Transcriptional coactivator YAP1 194 Activities
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NCI-H1975 4994 Activities
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NCI-H146 92 Activities
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NCI-H1650 1118 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: 233.20 | Molecular Weight (Monoisotopic): 233.0601 | AlogP: 2.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.02 | CX Basic pKa: 1.80 | CX LogP: 2.79 | CX LogD: 2.78 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.65 | Np Likeness Score: -1.25 |
References
| 1. (2018) Yap1 inhibitors that target the interaction of yap1 with oct4, |
Source
Source(1):