| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1812057
Max Phase: Preclinical
Molecular Formula: C12H18N5O8P
Molecular Weight: 391.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@]1(C)O
Standard InChI: InChI=1S/C12H18N5O8P/c1-12(19)7(18)5(3-24-26(20,21)22)25-10(12)17-4-14-6-8(17)15-11(13)16-9(6)23-2/h4-5,7,10,18-19H,3H2,1-2H3,(H2,13,15,16)(H2,20,21,22)/t5-,7-,10-,12-/m1/s1
Standard InChI Key: PCVGHVMQKXAKCQ-GSWPYSDESA-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: 391.28 | Molecular Weight (Monoisotopic): 391.0893 | AlogP: -1.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 195.30 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 4.45 | CX LogP: -4.23 | CX LogD: -4.94 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.37 | Np Likeness Score: 0.94 |
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):