| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4284592
Max Phase: Preclinical
Molecular Formula: C22H28N6O4S
Molecular Weight: 472.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1cnc2[nH]ccc2c1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21
Standard InChI: InChI=1S/C22H28N6O4S/c1-12-9-31-10-13-11-32-17-18(22(2,3)33(5,29)30)26-20(27-21(17)28(12)13)16-14-6-7-24-19(14)25-8-15(16)23-4/h6-8,12-13,23H,9-11H2,1-5H3,(H,24,25)/t12-,13+/m1/s1
Standard InChI Key: WKCOYPNMXZEXOU-OLZOCXBDSA-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 |
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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 |
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Properties
| Molecular Weight: 472.57 | Molecular Weight (Monoisotopic): 472.1893 | AlogP: 2.33 | #Rotatable Bonds: 4 |
| 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: 2.61 | CX LogP: 1.72 | CX LogD: 1.72 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: -0.51 |
References
| 1. Abdel-Magid AF.. (2018) ATR Inhibitors as Potential Treatment for Cancers., 9 (4): [PMID:29670686] [10.1021/acsmedchemlett.8b00107] |
Source
Source(1):