| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4287971
Max Phase: Preclinical
Molecular Formula: C18H26N6O4S
Molecular Weight: 422.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nccn1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21
Standard InChI: InChI=1S/C18H26N6O4S/c1-11-8-27-9-12-10-28-13-14(18(2,3)29(5,25)26)21-17(22-15(13)24(11)12)23-7-6-20-16(23)19-4/h6-7,11-12H,8-10H2,1-5H3,(H,19,20)/t11-,12+/m1/s1
Standard InChI Key: VOVKUEBSMPEEHC-NEPJUHHUSA-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 |
|---|
Properties
| Molecular Weight: 422.51 | Molecular Weight (Monoisotopic): 422.1736 | AlogP: 0.97 | #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: 6.77 | CX LogP: 1.27 | CX LogD: 1.19 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.77 | Np Likeness Score: -0.63 |
References
| 1. Abdel-Magid AF.. (2018) ATR Inhibitors as Potential Treatment for Cancers., 9 (4): [PMID:29670686] [10.1021/acsmedchemlett.8b00107] |
Source
Source(1):