| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5172255
Max Phase: Preclinical
Molecular Formula: C10H7Br2N5O
Molecular Weight: 373.01
Associated Items:
Representations
Canonical SMILES: Nc1ncc2c(n1)CNC(=O)c1[nH]c(Br)c(Br)c1-2
Standard InChI: InChI=1S/C10H7Br2N5O/c11-6-5-3-1-15-10(13)16-4(3)2-14-9(18)7(5)17-8(6)12/h1,17H,2H2,(H,14,18)(H2,13,15,16)
Standard InChI Key: GGCJGNBVVMDYKM-UHFFFAOYSA-N
Associated Targets(Human)
Mono [ADP-ribose] polymerase PARP16 46 Activities
Poly [ADP-ribose] polymerase 3 206 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
L5178Y 1809 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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: 373.01 | Molecular Weight (Monoisotopic): 370.9017 | AlogP: 1.82 | #Rotatable Bonds: 0 |
| Polar Surface Area: 96.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.69 | CX Basic pKa: 2.91 | CX LogP: 0.69 | CX LogD: 0.69 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: 0.51 |
References
| 1. Nizi MG, Maksimainen MM, Lehtiö L, Tabarrini O.. (2022) Medicinal Chemistry Perspective on Targeting Mono-ADP-Ribosylating PARPs with Small Molecules., 65 (11.0): [PMID:35608571] [10.1021/acs.jmedchem.2c00281] |
| 2. Akunuri R, Vadakattu M, Bujji S, Veerareddy V, Madhavi YV, Nanduri S.. (2021) Fused-azepinones: Emerging scaffolds of medicinal importance., 220 [PMID:33901899] [10.1016/j.ejmech.2021.113445] |
Source
Source(1):