| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277811
Max Phase: Preclinical
Molecular Formula: C22H22N4O2S
Molecular Weight: 406.51
Associated Items:
Representations
Canonical SMILES: COc1cc2ncnc(NC(C)c3ccc(-c4ccccc4N)s3)c2cc1OC
Standard InChI: InChI=1S/C22H22N4O2S/c1-13(20-8-9-21(29-20)14-6-4-5-7-16(14)23)26-22-15-10-18(27-2)19(28-3)11-17(15)24-12-25-22/h4-13H,23H2,1-3H3,(H,24,25,26)
Standard InChI Key: OFCVHXLPQHZKNU-UHFFFAOYSA-N
Associated Targets(Human)
Son of sevenless homolog 1 1023 Activities
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: 406.51 | Molecular Weight (Monoisotopic): 406.1463 | AlogP: 5.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.45 | CX LogP: 4.05 | CX LogD: 4.04 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -0.83 |
References
| 1. Jiang H, Fan Y, Wang X, Wang J, Yang H, Fan W, Tang C.. (2023) Design, synthesis and biological evaluation of quinazoline SOS1 inhibitors., 88 [PMID:37011767] [10.1016/j.bmcl.2023.129265] |
Source
Source(1):