| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4295245
Max Phase: Preclinical
Molecular Formula: C21H26N6O3
Molecular Weight: 410.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1cnc2[nH]ccc2c1-c1nc2c(c(C(C)(C)O)n1)OC[C@@H]1COC[C@@H](C)N21
Standard InChI: InChI=1S/C21H26N6O3/c1-11-8-29-9-12-10-30-16-17(21(2,3)28)25-19(26-20(16)27(11)12)15-13-5-6-23-18(13)24-7-14(15)22-4/h5-7,11-12,22,28H,8-10H2,1-4H3,(H,23,24)/t11-,12+/m1/s1
Standard InChI Key: KUFMKVZAFGRWKX-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 |
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Properties
| Molecular Weight: 410.48 | Molecular Weight (Monoisotopic): 410.2066 | AlogP: 2.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 108.42 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.65 | CX Basic pKa: 3.74 | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -0.30 |
References
| 1. Abdel-Magid AF.. (2018) ATR Inhibitors as Potential Treatment for Cancers., 9 (4): [PMID:29670686] [10.1021/acsmedchemlett.8b00107] |
Source
Source(1):