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ID: ALA4741833
Max Phase: Preclinical
Molecular Formula: C16H14N6O
Molecular Weight: 306.33
Molecule Type: Unknown
Associated Items:
ID: ALA4741833
Max Phase: Preclinical
Molecular Formula: C16H14N6O
Molecular Weight: 306.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1[nH]nc2c1C1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)N2
Standard InChI: InChI=1S/C16H14N6O/c1-8-12-14(21-20-8)19-13(18)10(7-17)16(12)9-5-3-4-6-11(9)22(2)15(16)23/h3-6H,18H2,1-2H3,(H2,19,20,21)
Standard InChI Key: SXBTVPWCAHUKMZ-UHFFFAOYSA-N
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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 |
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: 306.33 | Molecular Weight (Monoisotopic): 306.1229 | AlogP: 1.10 | #Rotatable Bonds: 0 |
Polar Surface Area: 110.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 11.35 | CX Basic pKa: 3.23 | CX LogP: 0.58 | CX LogD: 0.58 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -0.79 |
1. Ashraf A,Shafiq Z,Khan Jadoon MS,Tahir MN,Pelletier J,Sevigny J,Yaqub M,Iqbal J. (2020) Synthesis, Characterization, and In Silico Studies of Novel Spirooxindole Derivatives as Ecto-5'-Nucleotidase Inhibitors., 11 (12): [PMID:33335662] [10.1021/acsmedchemlett.0c00343] |
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