| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1812065
Max Phase: Preclinical
Molecular Formula: C10H13ClN5O7P
Molecular Weight: 381.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(Cl)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
Standard InChI: InChI=1S/C10H13ClN5O7P/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
Standard InChI Key: WBOGHFBPFZPNBB-UUOKFMHZSA-N
Associated Targets(Human)
Adenosine deaminase-like protein 61 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: 381.67 | Molecular Weight (Monoisotopic): 381.0241 | AlogP: -1.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 186.07 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.18 | CX Basic pKa: 2.26 | CX LogP: -2.56 | CX LogD: -4.84 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.32 | Np Likeness Score: 0.87 |
References
| 1. Murakami E, Bao H, Mosley RT, Du J, Sofia MJ, Furman PA.. (2011) Adenosine deaminase-like protein 1 (ADAL1): characterization and substrate specificity in the hydrolysis of N(6)- or O(6)-substituted purine or 2-aminopurine nucleoside monophosphates., 54 (16): [PMID:21755941] [10.1021/jm200650j] |
Source
Source(1):