| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171719
Max Phase: Preclinical
Molecular Formula: C21H24N6O3S
Molecular Weight: 440.53
Associated Items:
Representations
Canonical SMILES: C[C@@H]1COC[C@H]2COc3c(nc(-c4ccnc5[nH]ccc45)nc3C3(S(C)(=N)=O)CC3)N21
Standard InChI: InChI=1S/C21H24N6O3S/c1-12-9-29-10-13-11-30-16-17(21(5-6-21)31(2,22)28)25-19(26-20(16)27(12)13)15-4-8-24-18-14(15)3-7-23-18/h3-4,7-8,12-13,22H,5-6,9-11H2,1-2H3,(H,23,24)/t12-,13+,31?/m1/s1
Standard InChI Key: DTDLHHWBDQLEOL-QZVKVLMASA-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 |
|---|
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: 440.53 | Molecular Weight (Monoisotopic): 440.1631 | AlogP: 2.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 117.08 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.48 | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -0.31 |
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):