| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280584
Max Phase: Preclinical
Molecular Formula: C27H22N4O4S2
Molecular Weight: 530.63
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1NC(=O)CSc1nc2cc3ccccc3cc2c(=O)n1-c1ccc(S(N)(=O)=O)cc1
Standard InChI: InChI=1S/C27H22N4O4S2/c1-17-6-2-5-9-23(17)29-25(32)16-36-27-30-24-15-19-8-4-3-7-18(19)14-22(24)26(33)31(27)20-10-12-21(13-11-20)37(28,34)35/h2-15H,16H2,1H3,(H,29,32)(H2,28,34,35)
Standard InChI Key: VEOKVBJQCDUAPF-UHFFFAOYSA-N
Associated Targets(Human)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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 |
|---|
A549 (127892 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: 530.63 | Molecular Weight (Monoisotopic): 530.1082 | AlogP: 4.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.12 | CX Basic pKa: | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.19 | Np Likeness Score: -2.00 |
References
| 1. Bhatia P, Sharma V, Alam O, Manaithiya A, Alam P, Kahksha, Alam MT, Imran M.. (2020) Novel quinazoline-based EGFR kinase inhibitors: A review focussing on SAR and molecular docking studies (2015-2019)., 204 [PMID:32739648] [10.1016/j.ejmech.2020.112640] |
Source
Source(1):