ID: ALA3706400
Chembl Id: CHEMBL3706400
PubChem CID: 122197255
Max Phase: Preclinical
Molecular Formula: C14H23N4O13P3S
Molecular Weight: 580.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCSc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C14H23N4O13P3S/c1-2-3-4-35-13-9-12(15-6-16-13)18(7-17-9)14-11(20)10(19)8(29-14)5-28-33(24,25)31-34(26,27)30-32(21,22)23/h6-8,10-11,14,19-20H,2-5H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)/t8-,10-,11-,14-/m1/s1
Standard InChI Key: IYOLURQLFCORDF-IDTAVKCVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 580.34 | Molecular Weight (Monoisotopic): 580.0195 | AlogP: 0.68 | #Rotatable Bonds: 12 |
| Polar Surface Area: 253.11 | Molecular Species: ACID | HBA: 14 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.89 | CX Basic pKa: 3.54 | CX LogP: -2.77 | CX LogD: -7.79 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.09 | Np Likeness Score: 0.76 |
| 1. Kappler F, Hampton A.. (1990) Approaches to isozyme-specific inhibitors. 17. Attachment of a selectivity-inducing substituent to a multisubstrate adduct. Implications for facilitated design of potent, isozyme-selective inhibitors., 33 (9): [PMID:2391695] [10.1021/jm00171a032] |
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