| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276687
Max Phase: Preclinical
Molecular Formula: C22H21N3O3S
Molecular Weight: 407.50
Associated Items:
Representations
Canonical SMILES: COc1cc2ncnc(NC(C)c3cc(-c4ccccc4O)cs3)c2cc1OC
Standard InChI: InChI=1S/C22H21N3O3S/c1-13(21-8-14(11-29-21)15-6-4-5-7-18(15)26)25-22-16-9-19(27-2)20(28-3)10-17(16)23-12-24-22/h4-13,26H,1-3H3,(H,23,24,25)
Standard InChI Key: IUKMIXXZZPZTMM-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: 407.50 | Molecular Weight (Monoisotopic): 407.1304 | AlogP: 5.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.50 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.56 | CX Basic pKa: 5.45 | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -0.54 |
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):