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ID: ALA337300
Max Phase: Preclinical
Molecular Formula: C16H10IN3O2
Molecular Weight: 403.18
Molecule Type: Small molecule
Associated Items:
ID: ALA337300
Max Phase: Preclinical
Molecular Formula: C16H10IN3O2
Molecular Weight: 403.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12
Standard InChI: InChI=1S/C16H10IN3O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)15-14(20-22)9-3-1-2-4-11(9)18-15/h1-7,18-19,21H
Standard InChI Key: WCCYEJYTLNWYCC-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: 403.18 | Molecular Weight (Monoisotopic): 402.9818 | AlogP: 5.02 | #Rotatable Bonds: 2 |
Polar Surface Area: 81.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 8.32 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.48 |
Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.32 | Np Likeness Score: -0.20 |
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7. PubChem BioAssay data set, |
Source(2):