| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276115
Max Phase: Preclinical
Molecular Formula: C23H22N4O3S
Molecular Weight: 434.52
Associated Items:
Representations
Canonical SMILES: COc1cc2ncnc(NC(C)c3ccc(-c4ccccc4C(N)=O)s3)c2cc1OC
Standard InChI: InChI=1S/C23H22N4O3S/c1-13(20-8-9-21(31-20)14-6-4-5-7-15(14)22(24)28)27-23-16-10-18(29-2)19(30-3)11-17(16)25-12-26-23/h4-13H,1-3H3,(H2,24,28)(H,25,26,27)
Standard InChI Key: XNDKPHZTYZYYMW-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: 434.52 | Molecular Weight (Monoisotopic): 434.1413 | AlogP: 4.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.45 | CX LogP: 3.73 | CX LogD: 3.72 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -0.91 |
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):