| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793941
Max Phase: Preclinical
Molecular Formula: C30H32N6O3
Molecular Weight: 524.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4ccc5cn[nH]c(=O)c5c4)ccc32)c1C
Standard InChI: InChI=1S/C30H32N6O3/c1-5-36(6-2)12-11-31-30(39)27-17(3)25(33-18(27)4)15-24-22-10-9-20(14-26(22)34-28(24)37)19-7-8-21-16-32-35-29(38)23(21)13-19/h7-10,13-16,33H,5-6,11-12H2,1-4H3,(H,31,39)(H,34,37)(H,35,38)/b24-15-
Standard InChI Key: BCEOIUVMVDDNBX-IWIPYMOSSA-N
Associated Targets(Human)
FaDu 1726 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 524.63 | Molecular Weight (Monoisotopic): 524.2536 | AlogP: 4.10 | #Rotatable Bonds: 8 |
| Polar Surface Area: 122.98 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.13 | CX Basic pKa: 9.01 | CX LogP: 3.17 | CX LogD: 1.80 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: -1.01 |
References
| 1. (2019) 3-(aryl or heteroaryl) methyleneindolin-2-one derivatives as inhibitors of cancer stem cell pathway kinases for the treatment of cancer, |
Source
Source(1):