| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5193823
Max Phase: Preclinical
Molecular Formula: C23H24ClF6N5O5
Molecular Weight: 599.92
Associated Items:
Representations
Canonical SMILES: C[C@@H](COCCC(=O)N1CCN2c3ncc(Cl)c(C(F)(F)F)c3OCC[C@@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
Standard InChI: InChI=1S/C23H24ClF6N5O5/c1-12(40-15-9-32-33-21(37)18(15)23(28,29)30)11-38-6-3-16(36)34-4-5-35-13(10-34)2-7-39-19-17(22(25,26)27)14(24)8-31-20(19)35/h8-9,12-13H,2-7,10-11H2,1H3,(H,33,37)/t12-,13+/m0/s1
Standard InChI Key: PGTYNOOBXPDJNC-QWHCGFSZSA-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: 599.92 | Molecular Weight (Monoisotopic): 599.1370 | AlogP: 3.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 109.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.99 | CX Basic pKa: 3.77 | CX LogP: 2.19 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.38 | Np Likeness Score: -1.20 |
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):