ID: ALA95745
Chembl Id: CHEMBL95745
Max Phase: Preclinical
Molecular Formula: C10H16F3N7O5S
Molecular Weight: 253.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C1N=C(N)N=C(N)C2N=CN(COCCO)C12.O=S(=O)(O)C(F)(F)F
Standard InChI: InChI=1S/C9H15N7O2.CHF3O3S/c10-7-5-6(8(11)15-9(12)14-7)16(3-13-5)4-18-2-1-17;2-1(3,4)8(5,6)7/h3,5-6,17H,1-2,4H2,(H5,10,11,12,14,15);(H,5,6,7)
Standard InChI Key: NVJTYLWNIOZPSL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 253.27 | Molecular Weight (Monoisotopic): 253.1287 | AlogP: -2.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 145.67 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.76 | CX LogP: -3.22 | CX LogD: -5.09 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.42 | Np Likeness Score: 0.46 |
| 1. Wang L, Hosmane RS.. (2001) A unique ring-expanded acyclic nucleoside analogue that inhibits both adenosine deaminase (ADA) and guanine deaminase (GDA; guanase): synthesis and enzyme inhibition studies of 4,6-diamino-8H-1-hydroxyethoxymethyl-8-iminoimidazo[4,5-e][1,3]diazepine., 11 (22): [PMID:11677121] [10.1016/s0960-894x(01)00591-1] |
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