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ID: ALA4077491
Max Phase: Preclinical
Molecular Formula: C11H13N5
Molecular Weight: 215.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n(-c2ccc(C(=N)N)cn2)n1
Standard InChI: InChI=1S/C11H13N5/c1-7-5-8(2)16(15-7)10-4-3-9(6-14-10)11(12)13/h3-6H,1-2H3,(H3,12,13)
Standard InChI Key: FBELHNGFKZMHPL-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin-conjugating enzyme E2 T 35 Activities
Ubiquitin-conjugating enzyme E2 E1 4 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: 215.26 | Molecular Weight (Monoisotopic): 215.1171 | AlogP: 1.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.58 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.81 | CX LogP: 0.69 | CX LogD: -1.69 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.58 | Np Likeness Score: -2.41 |
References
| 1. Morreale FE, Testa A, Chaugule VK, Bortoluzzi A, Ciulli A, Walden H.. (2017) Mind the Metal: A Fragment Library-Derived Zinc Impurity Binds the E2 Ubiquitin-Conjugating Enzyme Ube2T and Induces Structural Rearrangements., 60 (19): [PMID:28933844] [10.1021/acs.jmedchem.7b01071] |
Source
Source(1):