| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5178144
Max Phase: Preclinical
Molecular Formula: C18H20N8O
Molecular Weight: 364.41
Associated Items:
Representations
Canonical SMILES: C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ncc(-c3ccn[nH]3)n2n1
Standard InChI: InChI=1S/C18H20N8O/c1-12-11-27-8-7-25(12)17-9-13(15-4-6-21-24(15)2)18-19-10-16(26(18)23-17)14-3-5-20-22-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,20,22)/t12-/m1/s1
Standard InChI Key: NHPCBYZJPFVBOT-GFCCVEGCSA-N
Associated Targets(Human)
ATR/ATRIP 56 Activities
DU-145 51482 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NCI-H460 60772 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 364.41 | Molecular Weight (Monoisotopic): 364.1760 | AlogP: 1.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.16 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.93 | CX Basic pKa: 3.28 | CX LogP: 1.34 | CX LogD: 1.34 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -1.89 |
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):