| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA106750
Max Phase: Preclinical
Molecular Formula: C12H13N5O3
Molecular Weight: 275.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OCC(=O)O)C1
Standard InChI: InChI=1S/C12H13N5O3/c13-11-10-12(15-5-14-11)17(6-16-10)7-1-2-8(3-7)20-4-9(18)19/h1-2,5-8H,3-4H2,(H,18,19)(H2,13,14,15)/t7-,8+/m0/s1
Standard InChI Key: CMJHWUKNQLPVPV-JGVFFNPUSA-N
Associated Targets(Human)
Adenylate cyclase type V 137 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 275.27 | Molecular Weight (Monoisotopic): 275.1018 | AlogP: 0.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.15 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.38 | CX Basic pKa: 4.20 | CX LogP: -1.33 | CX LogD: -3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: 0.48 |
References
| 1. Levy D, Bao M, Tomlinson J, Scarborough R.. (2002) Hydroxamate based inhibitors of adenylyl cyclase. Part 2: the effect of cyclic linkers on P-site binding., 12 (21): [PMID:12372508] [10.1016/s0960-894x(02)00654-6] |
Source
Source(1):