ID: ALA2095223
Chembl Id: CHEMBL2095223
Cas Number: 132-73-0
PubChem CID: 91441
Product Number: C349192
Max Phase: Approved
Molecular Formula: C18H28ClN3O4S
Molecular Weight: 319.88
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O
Standard InChI: InChI=1S/C18H26ClN3.H2O4S/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H2,1,2,3,4)
Standard InChI Key: OJPWHUOVKVKBQB-UHFFFAOYSA-N
| 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 |
| 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: 319.88 | Molecular Weight (Monoisotopic): 319.1815 | AlogP: 4.81 | #Rotatable Bonds: 8 |
| Polar Surface Area: 28.16 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.32 | CX LogP: 3.93 | CX LogD: 0.88 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -1.27 |
| 1. British National Formulary (72nd edition), |
| 2. Unpublished dataset, |
Source(2):
