| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4280068
Max Phase: Preclinical
Molecular Formula: C22H28N6O4S
Molecular Weight: 472.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21
Standard InChI: InChI=1S/C22H28N6O4S/c1-13-10-31-11-14-12-32-17-18(22(2,3)33(5,29)30)25-21(26-19(17)27(13)14)28-16-9-7-6-8-15(16)24-20(28)23-4/h6-9,13-14H,10-12H2,1-5H3,(H,23,24)/t13-,14+/m1/s1
Standard InChI Key: DCJDLXVIGGSDFH-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 |
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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 |
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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: 472.57 | Molecular Weight (Monoisotopic): 472.1893 | AlogP: 2.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.47 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.59 | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.61 | Np Likeness Score: -0.62 |
References
| 1. Abdel-Magid AF.. (2018) ATR Inhibitors as Potential Treatment for Cancers., 9 (4): [PMID:29670686] [10.1021/acsmedchemlett.8b00107] |
Source
Source(1):