| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4293269
Max Phase: Preclinical
Molecular Formula: C23H30N6O4S
Molecular Weight: 486.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNc1cnc2[nH]ccc2c1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21
Standard InChI: InChI=1S/C23H30N6O4S/c1-6-24-16-9-26-20-15(7-8-25-20)17(16)21-27-19(23(3,4)34(5,30)31)18-22(28-21)29-13(2)10-32-11-14(29)12-33-18/h7-9,13-14,24H,6,10-12H2,1-5H3,(H,25,26)/t13-,14+/m1/s1
Standard InChI Key: PAEFRKXGUAROEW-KGLIPLIRSA-N
Associated Targets(Human)
ATR/ATRIP 56 Activities
Serine-protein kinase ATR 986 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 486.60 | Molecular Weight (Monoisotopic): 486.2049 | AlogP: 2.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.33 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.59 | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: -0.55 |
References
| 1. Abdel-Magid AF.. (2018) ATR Inhibitors as Potential Treatment for Cancers., 9 (4): [PMID:29670686] [10.1021/acsmedchemlett.8b00107] |
Source
Source(1):