| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284848
Max Phase: Preclinical
Molecular Formula: C28H30N4O3
Molecular Weight: 470.57
Associated Items:
Representations
Canonical SMILES: COc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cc1OCC1CCN(C)CC1
Standard InChI: InChI=1S/C28H30N4O3/c1-32-14-12-20(13-15-32)18-34-27-17-25-24(16-26(27)33-2)28(30-19-29-25)31-21-8-10-23(11-9-21)35-22-6-4-3-5-7-22/h3-11,16-17,19-20H,12-15,18H2,1-2H3,(H,29,30,31)
Standard InChI Key: OGARAQZJFVUHBN-UHFFFAOYSA-N
Associated Targets(Human)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
BLK Tchem Tyrosine-protein kinase BLK (2498 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ERBB3 Tclin Receptor tyrosine-protein kinase erbB-3 (297 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
BaF3 (4657 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: | 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: 470.57 | Molecular Weight (Monoisotopic): 470.2318 | AlogP: 5.89 | #Rotatable Bonds: 8 |
| Polar Surface Area: 68.74 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.13 | CX LogP: 5.13 | CX LogD: 3.40 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: -0.89 |
References
| 1. Dou D, Wang J, Qiao Y, Wumaier G, Sha W, Li W, Mei W, Yang T, Zhang C, He H, Wang C, Chu L, Sun B, Su R, Ma X, Gong M, Xie L, Jiang W, Diao Y, Zhu L, Zhao Z, Chen Z, Xu Y, Li S, Li H.. (2022) Discovery and optimization of 4-anilinoquinazoline derivatives spanning ATP binding site and allosteric site as effective EGFR-C797S inhibitors., 244 [PMID:36279692] [10.1016/j.ejmech.2022.114856] |
Source
Source(1):