| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4861675
Max Phase: Preclinical
Molecular Formula: C16H18N6O
Molecular Weight: 310.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1nc2c([nH]1)C(c1ccc(C3NCCc4nc[nH]c43)o1)NCC2
Standard InChI: InChI=1S/C16H18N6O/c1-2-12(16-14-10(4-6-18-16)20-8-22-14)23-11(1)15-13-9(3-5-17-15)19-7-21-13/h1-2,7-8,15-18H,3-6H2,(H,19,21)(H,20,22)
Standard InChI Key: WRQSZYHMYKKANK-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase VII 2318 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 310.36 | Molecular Weight (Monoisotopic): 310.1542 | AlogP: 1.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 94.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.21 | CX Basic pKa: 7.29 | CX LogP: -0.62 | CX LogD: -0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -0.20 |
References
| 1. Ghiasi M, Shahabi P, Supuran CT.. (2021) Quantum mechanical study on the activation mechanism of human carbonic anhydrase VII cluster model with bis-histamine schiff bases and bis-spinaceamine derivatives., 44 [PMID:34225168] [10.1016/j.bmc.2021.116276] |
Source
Source(1):