| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4855463
Max Phase: Preclinical
Molecular Formula: C18H20N6
Molecular Weight: 320.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C(=N\CCc1c[nH]cn1)\c1cccc(/C=N/CCc2c[nH]cn2)c1
Standard InChI: InChI=1S/C18H20N6/c1-2-15(9-19-6-4-17-11-21-13-23-17)8-16(3-1)10-20-7-5-18-12-22-14-24-18/h1-3,8-14H,4-7H2,(H,21,23)(H,22,24)/b19-9-,20-10+
Standard InChI Key: XSYBYHQTOHEIDN-KFSYKRRRSA-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: 2.46 | #Rotatable Bonds: 8 |
| Polar Surface Area: 82.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.64 | CX LogP: 1.72 | CX LogD: 0.98 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -0.37 |
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):