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ID: ALA3189013
Max Phase: Preclinical
Molecular Formula: C20H20N4O
Molecular Weight: 332.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C20H20N4O/c25-20(17-9-8-15-6-2-3-7-16(15)12-17)23-18-13-19(22-14-21-18)24-10-4-1-5-11-24/h2-3,6-9,12-14H,1,4-5,10-11H2,(H,21,22,23,25)
Standard InChI Key: DVSYEJYCSOPZQR-UHFFFAOYSA-N
Associated Targets(non-human)
Protein Wnt-3a 429 Activities
Zinc finger protein GLI1 501 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: 332.41 | Molecular Weight (Monoisotopic): 332.1637 | AlogP: 3.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.52 | CX Basic pKa: 3.57 | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -1.63 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):