| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278156
Max Phase: Preclinical
Molecular Formula: C25H26N4O2S
Molecular Weight: 446.58
Associated Items:
Representations
Canonical SMILES: CNCc1ccccc1-c1csc(C(C)Nc2nc(C)nc3cc4c(cc23)OCCO4)c1
Standard InChI: InChI=1S/C25H26N4O2S/c1-15(24-10-18(14-32-24)19-7-5-4-6-17(19)13-26-3)27-25-20-11-22-23(31-9-8-30-22)12-21(20)28-16(2)29-25/h4-7,10-12,14-15,26H,8-9,13H2,1-3H3,(H,27,28,29)
Standard InChI Key: UAWXKXGVXMEYNW-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 446.58 | Molecular Weight (Monoisotopic): 446.1776 | AlogP: 5.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.30 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.67 | CX LogP: 4.79 | CX LogD: 2.51 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -0.88 |
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):