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ID: ALA3186785
Max Phase: Preclinical
Molecular Formula: C14H15BrN4O2
Molecular Weight: 351.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc(Br)o1
Standard InChI: InChI=1S/C14H15BrN4O2/c15-11-5-4-10(21-11)14(20)18-12-8-13(17-9-16-12)19-6-2-1-3-7-19/h4-5,8-9H,1-3,6-7H2,(H,16,17,18,20)
Standard InChI Key: BDLYTTNBLYVXKK-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: 351.20 | Molecular Weight (Monoisotopic): 350.0378 | AlogP: 3.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.52 | CX Basic pKa: 3.52 | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -2.38 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):