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ID: ALA3991933
Max Phase: Preclinical
Molecular Formula: C16H16N6O
Molecular Weight: 308.35
Molecule Type: Small molecule
Associated Items:
ID: ALA3991933
Max Phase: Preclinical
Molecular Formula: C16H16N6O
Molecular Weight: 308.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2o1
Standard InChI: InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)10-4-5-12-11(6-10)20-9(3)23-12/h4-8H,1-3H3,(H2,17,18,19)
Standard InChI Key: JUUFLLKHNYWHKP-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 308.35 | Molecular Weight (Monoisotopic): 308.1386 | AlogP: 3.11 | #Rotatable Bonds: 2 |
Polar Surface Area: 95.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 3.74 | CX LogP: 1.91 | CX LogD: 1.91 |
Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -1.19 |
1. Klaeger S, Heinzlmeir S and Wilhelm M et al. (2017) The target landscape of clinical kinase drugs., 358 (6367): [PMID:29191878] [10.1126/science.aan4368] |
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