ID: ALA3671196
Chembl Id: CHEMBL3671196
PubChem CID: 136618937
Max Phase: Preclinical
Molecular Formula: C26H35N5O4
Molecular Weight: 481.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOCCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn([C@H]4CCOC4)c23)CC1
Standard InChI: InChI=1S/C26H35N5O4/c1-3-34-12-5-4-7-29-8-10-30(11-9-29)26(33)20-15-21-23(14-18(20)2)28-25(32)22-16-27-31(24(21)22)19-6-13-35-17-19/h14-16,19H,3-13,17H2,1-2H3,(H,28,32)/t19-/m0/s1
Standard InChI Key: VPPFWFXHAMNFQF-IBGZPJMESA-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: 481.60 | Molecular Weight (Monoisotopic): 481.2689 | AlogP: 2.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.69 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.35 | CX LogP: 1.53 | CX LogD: 1.26 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.50 | Np Likeness Score: -1.34 |
| 1. (2014) Pyrazoloquinoline compound, |
Source(1):
