| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1645489
Max Phase: Preclinical
Molecular Formula: C22H21N5O5
Molecular Weight: 435.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1(CO)NC(=O)c2ncn(Cc3ccccc3)c2NC1=O)OCc1ccccc1
Standard InChI: InChI=1S/C22H21N5O5/c28-13-22(26-21(31)32-12-16-9-5-2-6-10-16)20(30)24-18-17(19(29)25-22)23-14-27(18)11-15-7-3-1-4-8-15/h1-10,14,28H,11-13H2,(H,24,30)(H,25,29)(H,26,31)
Standard InChI Key: ABRNNPZUOFSDJX-UHFFFAOYSA-N
Associated Targets(Human)
Guanine deaminase 19 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: 435.44 | Molecular Weight (Monoisotopic): 435.1543 | AlogP: 1.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 134.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.63 | CX Basic pKa: 2.55 | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -0.56 |
References
| 1. Chakraborty S, Shah NH, Fishbein JC, Hosmane RS.. (2011) A novel transition state analog inhibitor of guanase based on azepinomycin ring structure: Synthesis and biochemical assessment of enzyme inhibition., 21 (2): [PMID:21183343] [10.1016/j.bmcl.2010.11.109] |
Source
Source(1):