| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5183050
Max Phase: Preclinical
Molecular Formula: C21H20N6O2
Molecular Weight: 388.43
Associated Items:
Representations
Canonical SMILES: C[C@@H]1COC[C@H]2COc3c(nc(-c4ccnc5[nH]ccc45)nc3C3(C#N)CC3)N21
Standard InChI: InChI=1S/C21H20N6O2/c1-12-8-28-9-13-10-29-16-17(21(11-22)4-5-21)25-19(26-20(16)27(12)13)15-3-7-24-18-14(15)2-6-23-18/h2-3,6-7,12-13H,4-5,8-10H2,1H3,(H,23,24)/t12-,13+/m1/s1
Standard InChI Key: OHOFYMYNIHAJOB-OLZOCXBDSA-N
Associated Targets(Human)
ATR/ATRIP 56 Activities
LoVo 4724 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: | 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: 388.43 | Molecular Weight (Monoisotopic): 388.1648 | AlogP: 2.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 99.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.59 | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: -0.45 |
References
| 1. Cheng B, Pan W, Xing Y, Xiao Y, Chen J, Xu Z.. (2022) Recent advances in DDR (DNA damage response) inhibitors for cancer therapy., 230 [PMID:35051747] [10.1016/j.ejmech.2022.114109] |
Source
Source(1):