ID: ALA1302483
Chembl Id: CHEMBL1302483
PubChem CID: 3108261
Max Phase: Preclinical
Molecular Formula: C19H11N5O7
Molecular Weight: 421.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1cnc(O)nc1O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O
Standard InChI: InChI=1S/C19H11N5O7/c25-15(21-14-8-20-19(29)22-16(14)26)9-4-5-12-13(6-9)18(28)23(17(12)27)10-2-1-3-11(7-10)24(30)31/h1-8H,(H,21,25)(H2,20,22,26,29)
Standard InChI Key: KDAPCSXKFGXASU-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: 421.33 | Molecular Weight (Monoisotopic): 421.0658 | AlogP: 1.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 175.86 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.39 | CX Basic pKa: ┄ | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -1.60 |
| 1. PubChem BioAssay data set, |
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