ID: ALA606431
Chembl Id: CHEMBL606431
PubChem CID: 46875030
Max Phase: Preclinical
Molecular Formula: C11H18AsN5O12P2
Molecular Weight: 549.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)C[As](=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H18AsN5O12P2/c13-9-6-10(15-3-14-9)17(4-16-6)11-8(19)7(18)5(28-11)1-27-31(25,26)29-30(23,24)2-12(20,21)22/h3-5,7-8,11,18-19H,1-2H2,(H,23,24)(H,25,26)(H2,13,14,15)(H2,20,21,22)/t5-,7-,8-,11?/m1/s1
Standard InChI Key: KHQOAQLQNLUEQN-YNJARDAQSA-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: 549.16 | Molecular Weight (Monoisotopic): 548.9643 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Bystrom CE, Pettigrew DW, Remington S, Branchaud BP. (1997) ATP analogs with non-transferable groups in the position as inhibitors of glycerol kinase, 7 (20): [10.1016/S0960-894X(97)10051-8] |
Source(1):
