ID: ALA3683692
Chembl Id: CHEMBL3683692
PubChem CID: 66580690
Max Phase: Preclinical
Molecular Formula: C27H37N5O5S
Molecular Weight: 543.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc2c1S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn([C@H]3CCCN(CCN4CCOCC4)C3)c1-2
Standard InChI: InChI=1S/C27H37N5O5S/c1-20-4-2-6-22-25-23(19-38(34,35)26(20)22)24(27(33)31-12-16-37-17-13-31)28-32(25)21-5-3-7-30(18-21)9-8-29-10-14-36-15-11-29/h2,4,6,21H,3,5,7-19H2,1H3/t21-/m0/s1
Standard InChI Key: KXKADLQRHDFGBR-NRFANRHFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 543.69 | Molecular Weight (Monoisotopic): 543.2515 | AlogP: 1.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.21 | Molecular Species: NEUTRAL | HBA: 9 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.84 | CX Basic pKa: 7.16 | CX LogP: 0.98 | CX LogD: 0.78 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.56 | Np Likeness Score: -1.37 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
