Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3828019
Max Phase: Preclinical
Molecular Formula: C17H15N9O3S
Molecular Weight: 425.43
Molecule Type: Small molecule
Associated Items:
ID: ALA3828019
Max Phase: Preclinical
Molecular Formula: C17H15N9O3S
Molecular Weight: 425.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc2ncc(CNc3ccc(S(=O)(=O)Nc4ncccn4)cc3)nc2c(=O)[nH]1
Standard InChI: InChI=1S/C17H15N9O3S/c18-16-24-14-13(15(27)25-16)23-11(9-22-14)8-21-10-2-4-12(5-3-10)30(28,29)26-17-19-6-1-7-20-17/h1-7,9,21H,8H2,(H,19,20,26)(H3,18,22,24,25,27)
Standard InChI Key: FVAJQURHLLKNKM-UHFFFAOYSA-N
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 425.43 | Molecular Weight (Monoisotopic): 425.1019 | AlogP: 0.50 | #Rotatable Bonds: 6 |
Polar Surface Area: 181.53 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 6.98 | CX Basic pKa: 1.34 | CX LogP: -0.44 | CX LogD: -0.88 |
Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: -1.19 |
1. Zhao Y, Shadrick WR, Wallace MJ, Wu Y, Griffith EC, Qi J, Yun MK, White SW, Lee RE.. (2016) Pterin-sulfa conjugates as dihydropteroate synthase inhibitors and antibacterial agents., 26 (16): [PMID:27423480] [10.1016/j.bmcl.2016.07.006] |
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