| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4846912
Max Phase: Preclinical
Molecular Formula: C18H20N6
Molecular Weight: 320.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1nc2c([nH]1)C(c1ccc(C3NCCc4nc[nH]c43)cc1)NCC2
Standard InChI: InChI=1S/C18H20N6/c1-2-12(16-18-14(6-8-20-16)22-10-24-18)4-3-11(1)15-17-13(5-7-19-15)21-9-23-17/h1-4,9-10,15-16,19-20H,5-8H2,(H,21,23)(H,22,24)
Standard InChI Key: YMRZRVBWYWHBST-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: 320.40 | Molecular Weight (Monoisotopic): 320.1749 | AlogP: 1.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.26 | CX Basic pKa: 8.09 | CX LogP: 0.40 | CX LogD: -0.65 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -0.10 |
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):