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SID4247441
ID: ALA1446100
Chembl Id: CHEMBL1446100
PubChem CID: 3241653
Max Phase: Preclinical
Molecular Formula: C11H11N3O4S
Molecular Weight: 281.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1nnc(NC(=O)C2C3C=CC(O3)C2C(=O)O)s1
Standard InChI: InChI=1S/C11H11N3O4S/c1-4-13-14-11(19-4)12-9(15)7-5-2-3-6(18-5)8(7)10(16)17/h2-3,5-8H,1H3,(H,16,17)(H,12,14,15)
Standard InChI Key: NQNCLYCHYSUUSL-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 281.29 | Molecular Weight (Monoisotopic): 281.0470 | AlogP: 0.44 | #Rotatable Bonds: 3 |
Polar Surface Area: 101.41 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.72 | CX Basic pKa: 0.05 | CX LogP: -0.22 | CX LogD: -4.05 |
Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: -1.25 |
References
1. PubChem BioAssay data set, |