| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180425
Max Phase: Preclinical
Molecular Formula: C24H25F6N7O4
Molecular Weight: 589.50
Associated Items:
Representations
Canonical SMILES: C=CN1C(=O)[C@H]2CN(C(=O)CCOC[C@H](C)Nc3cn[nH]c(=O)c3C(F)(F)F)CCN2c2ncc(C(F)(F)F)cc21
Standard InChI: InChI=1S/C24H25F6N7O4/c1-3-36-16-8-14(23(25,26)27)9-31-20(16)37-6-5-35(11-17(37)22(36)40)18(38)4-7-41-12-13(2)33-15-10-32-34-21(39)19(15)24(28,29)30/h3,8-10,13,17H,1,4-7,11-12H2,2H3,(H2,33,34,39)/t13-,17+/m0/s1
Standard InChI Key: MICSEBMQDDZSJK-SUMWQHHRSA-N
Associated Targets(Human)
TCDD-inducible poly [ADP-ribose] polymerase 41 Activities
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: 589.50 | Molecular Weight (Monoisotopic): 589.1872 | AlogP: 2.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 123.76 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.07 | CX Basic pKa: 4.30 | CX LogP: 0.99 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.36 | Np Likeness Score: -1.31 |
References
| 1. Kargbo RB.. (2022) Recent Discovery of PARP7 Inhibitors as Anticancer Agents., 13 (11.0): [PMID:36385937] [10.1021/acsmedchemlett.2c00416] |
Source
Source(1):