ID: ALA3671197
Chembl Id: CHEMBL3671197
PubChem CID: 136618939
Max Phase: Preclinical
Molecular Formula: C24H30N4O4
Molecular Weight: 438.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCC1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn([C@H]4CCOC4)c23)CC1
Standard InChI: InChI=1S/C24H30N4O4/c1-15-11-21-19(12-18(15)24(30)27-7-3-16(4-8-27)5-9-31-2)22-20(23(29)26-21)13-25-28(22)17-6-10-32-14-17/h11-13,16-17H,3-10,14H2,1-2H3,(H,26,29)/t17-/m0/s1
Standard InChI Key: UMIQYRZUIYRXSP-KRWDZBQOSA-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: 438.53 | Molecular Weight (Monoisotopic): 438.2267 | AlogP: 3.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.66 | Np Likeness Score: -1.01 |
| 1. (2014) Pyrazoloquinoline compound, |
Source(1):
