| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797395
Max Phase: Preclinical
Molecular Formula: C29H34FN9O2
Molecular Weight: 559.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@H]5CCCN(C(=O)CO)C5)c4n3)cc2)CC1
Standard InChI: InChI=1S/C29H34FN9O2/c1-36-13-15-37(16-14-36)23-10-8-21(9-11-23)32-28-31-17-25-27(35-28)39(24-3-2-12-38(18-24)26(41)19-40)29(34-25)33-22-6-4-20(30)5-7-22/h4-11,17,24,40H,2-3,12-16,18-19H2,1H3,(H,33,34)(H,31,32,35)/t24-/m0/s1
Standard InChI Key: DXIPMXOUYVDUFL-DEOSSOPVSA-N
Associated Targets(Human)
HCC827 1172 Activities
NCI-H1975 4994 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A-431 6446 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Epidermal growth factor receptor erbB1 33727 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 559.65 | Molecular Weight (Monoisotopic): 559.2819 | AlogP: 3.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.68 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.60 | CX Basic pKa: 7.96 | CX LogP: 3.16 | CX LogD: 2.50 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.31 | Np Likeness Score: -1.34 |
References
| 1. Lei H,Fan S,Zhang H,Liu YJ,Hei YY,Zhang JJ,Zheng AQ,Xin M,Zhang SQ. (2020) Discovery of novel 9-heterocyclyl substituted 9H-purines as L858R/T790M/C797S mutant EGFR tyrosine kinase inhibitors., 186 [PMID:31787359] [10.1016/j.ejmech.2019.111888] |
Source
Source(1):