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ID: ALA87277
Max Phase: Preclinical
Molecular Formula: C15H19ClN4O
Molecular Weight: 306.80
Molecule Type: Small molecule
Associated Items:
ID: ALA87277
Max Phase: Preclinical
Molecular Formula: C15H19ClN4O
Molecular Weight: 306.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)
Standard InChI Key: FWIJKWMXNHRSRO-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: 306.80 | Molecular Weight (Monoisotopic): 306.1247 | AlogP: 4.02 | #Rotatable Bonds: 2 |
Polar Surface Area: 58.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 11.51 | CX Basic pKa: 2.48 | CX LogP: 4.17 | CX LogD: 4.17 |
Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: -2.23 |
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