| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5280958
Max Phase: Preclinical
Molecular Formula: C25H28N4O3S
Molecular Weight: 464.59
Associated Items:
Representations
Canonical SMILES: COc1cc2ncnc(NC(C)c3cc(-c4ccccc4CNCCO)cs3)c2cc1OC
Standard InChI: InChI=1S/C25H28N4O3S/c1-16(29-25-20-11-22(31-2)23(32-3)12-21(20)27-15-28-25)24-10-18(14-33-24)19-7-5-4-6-17(19)13-26-8-9-30/h4-7,10-12,14-16,26,30H,8-9,13H2,1-3H3,(H,27,28,29)
Standard InChI Key: GZBUFUMYQARYDD-UHFFFAOYSA-N
Associated Targets(Human)
Son of sevenless homolog 1 1023 Activities
K562 73714 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 464.59 | Molecular Weight (Monoisotopic): 464.1882 | AlogP: 4.63 | #Rotatable Bonds: 10 |
| Polar Surface Area: 88.53 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.16 | CX LogP: 3.75 | CX LogD: 1.99 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.29 | Np Likeness Score: -0.68 |
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):