ID: ALA1794762
Cas Number: 108-91-8
PubChem CID: 7965
Product Number: C105035, Order Now?
Max Phase: Preclinical
Molecular Formula: C6H13N
Molecular Weight: 99.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC1CCCCC1
Standard InChI: InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2
Standard InChI Key: PAFZNILMFXTMIY-UHFFFAOYSA-N
Molfile:
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
0.0331 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0331 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6813 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6813 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0331 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
1 7 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
M END ALA1794762
Cyclohexylamine hydrochloride| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 99.18 | Molecular Weight (Monoisotopic): 99.1048 | AlogP: 1.28 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.45 | CX LogP: 1.17 | CX LogD: -1.57 |
| Aromatic Rings: ┄ | Heavy Atoms: 7 | QED Weighted: 0.49 | Np Likeness Score: 0.01 |
| 1. Bednarczyk D, Ekins S, Wikel JH, Wright SH.. (2003) Influence of molecular structure on substrate binding to the human organic cation transporter, hOCT1., 63 (1): [PMID:12606755] [10.1124/mol.63.3.489] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
Source(3):