ID: ALA218023
Chembl Id: CHEMBL218023
PubChem CID: 44418967
Max Phase: Preclinical
Molecular Formula: C18H20N6O7S
Molecular Weight: 464.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2ncn([C@@H]3C[C@H](COS(=O)(=O)NC(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c12
Standard InChI: InChI=1S/C18H20N6O7S/c19-16-13-17(21-7-20-16)22-8-24(13)11-5-9(14(26)15(11)27)6-31-32(29,30)23-18(28)10-3-1-2-4-12(10)25/h1-4,7-9,11,14-15,25-27H,5-6H2,(H,23,28)(H2,19,20,21)/t9-,11-,14-,15+/m1/s1
Standard InChI Key: BTIHYYWXCLTVAO-VGKMCQHDSA-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: 464.46 | Molecular Weight (Monoisotopic): 464.1114 | AlogP: -0.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 202.78 | Molecular Species: ACID | HBA: 12 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.06 | CX Basic pKa: 4.53 | CX LogP: -1.98 | CX LogD: -1.51 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: 0.38 |
| 1. Somu RV, Wilson DJ, Bennett EM, Boshoff HI, Celia L, Beck BJ, Barry CE, Aldrich CC.. (2006) Antitubercular nucleosides that inhibit siderophore biosynthesis: SAR of the glycosyl domain., 49 (26): [PMID:17181146] [10.1021/jm061068d] |
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