ID: ALA13195
Chembl Id: CHEMBL13195
PubChem CID: 135400964
Max Phase: Preclinical
Molecular Formula: C13H19N5O3
Molecular Weight: 293.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(CCC(=O)O)CCn1cnc2c(O)nc(N)nc21
Standard InChI: InChI=1S/C13H19N5O3/c1-13(2,4-3-8(19)20)5-6-18-7-15-9-10(18)16-12(14)17-11(9)21/h7H,3-6H2,1-2H3,(H,19,20)(H3,14,16,17,21)
Standard InChI Key: JQCMGWXHGBXXRX-UHFFFAOYSA-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: 293.33 | Molecular Weight (Monoisotopic): 293.1488 | AlogP: 1.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 127.15 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.14 | CX Basic pKa: 0.94 | CX LogP: 1.55 | CX LogD: -1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -0.28 |
| 1. Guida WC, Elliott RD, Thomas HJ, Secrist JA, Babu YS, Bugg CE, Erion MD, Ealick SE, Montgomery JA.. (1994) Structure-based design of inhibitors of purine nucleoside phosphorylase. 4. A study of phosphate mimics., 37 (8): [PMID:8164252] [10.1021/jm00034a008] |
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