ID: ALA1231708
Chembl Id: CHEMBL1231708
Cas Number: 263016-94-0
PubChem CID: 443199
Max Phase: Preclinical
Molecular Formula: C14H25N3O14P2
Molecular Weight: 521.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@](O)(CO)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1
Standard InChI Key: YFAUKWZNPVBCFF-XHIBXCGHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 521.31 | Molecular Weight (Monoisotopic): 521.0812 | AlogP: -3.20 | #Rotatable Bonds: 11 |
| Polar Surface Area: 273.58 | Molecular Species: ACID | HBA: 15 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.86 | CX Basic pKa: ┄ | CX LogP: -4.64 | CX LogD: -9.38 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.13 | Np Likeness Score: 1.70 |
| 1. Bitok JK, Meyers CF.. (2013) Synthesis and evaluation of stable substrate analogs as potential modulators of cyclodiphosphate synthase IspF., 4 (1): [PMID:23509611] [10.1039/c2md20175e] |
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