| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1812055
Max Phase: Preclinical
Molecular Formula: C15H22FN6O8P
Molecular Weight: 464.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)N[C@@H](C)C(=O)O)[C@@H](O)[C@@]1(C)F
Standard InChI: InChI=1S/C15H22FN6O8P/c1-6(12(24)25)21-31(26,27)29-4-7-9(23)15(2,16)13(30-7)22-5-18-8-10(22)19-14(17)20-11(8)28-3/h5-7,9,13,23H,4H2,1-3H3,(H,24,25)(H2,17,19,20)(H2,21,26,27)/t6-,7+,9+,13+,15+/m0/s1
Standard InChI Key: BTOSOHFBJZMWHH-LAQAEBNSSA-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: 464.35 | Molecular Weight (Monoisotopic): 464.1221 | AlogP: -0.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 204.17 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.44 | CX Basic pKa: 4.54 | CX LogP: -2.87 | CX LogD: -6.49 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: 0.40 |
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):