| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647228
Max Phase: Preclinical
Molecular Formula: C28H30ClFN4O2
Molecular Weight: 509.03
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ccnc2cc1OCCC1CC12CCN(C)CC2
Standard InChI: InChI=1S/C28H30ClFN4O2/c1-3-27(35)33-25-15-20-23(32-19-4-5-22(30)21(29)14-19)6-10-31-24(20)16-26(25)36-13-7-18-17-28(18)8-11-34(2)12-9-28/h3-6,10,14-16,18H,1,7-9,11-13,17H2,2H3,(H,31,32)(H,33,35)
Standard InChI Key: IGWSZPMUKYMDIS-UHFFFAOYSA-N
Associated Targets(Human)
Receptor protein-tyrosine kinase erbB-4 2748 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: 509.03 | Molecular Weight (Monoisotopic): 508.2041 | AlogP: 6.40 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.49 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.62 | CX Basic pKa: 10.29 | CX LogP: 5.13 | CX LogD: 1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.34 | Np Likeness Score: -0.90 |
References
| 1. Mansour TS, Pallepati RR, Basetti V.. (2020) Potent dual EGFR/Her4 tyrosine kinase inhibitors containing novel (1,2-dithiolan-4-yl)acetamides., 30 (16): [PMID:32631510] [10.1016/j.bmcl.2020.127288] |
Source
Source(1):