| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3098935
Max Phase: Preclinical
Molecular Formula: C24H21N3O3
Molecular Weight: 399.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc2c(=O)[nH]c(-c3ccc(CNC(=O)OCc4ccccc4)cc3)nc12
Standard InChI: InChI=1S/C24H21N3O3/c1-16-6-5-9-20-21(16)26-22(27-23(20)28)19-12-10-17(11-13-19)14-25-24(29)30-15-18-7-3-2-4-8-18/h2-13H,14-15H2,1H3,(H,25,29)(H,26,27,28)
Standard InChI Key: ATLOZOFUVNDOGJ-UHFFFAOYSA-N
Associated Targets(Human)
IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)
PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TNKS2 Tchem Tankyrase-2 (1531 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TNKS Tchem Tankyrase-1 (1241 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PARP2 Tclin Poly [ADP-ribose] polymerase 2 (1185 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HT-29 (80576 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Tnks Tankyrase (8 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: Small molecule | 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: 399.45 | Molecular Weight (Monoisotopic): 399.1583 | AlogP: 4.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.97 | CX Basic pKa: 4.86 | CX LogP: 4.43 | CX LogD: 4.35 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -0.96 |
References
| 1. Nathubhai A, Wood PJ, Lloyd MD, Thompson AS, Threadgill MD.. (2013) Design and Discovery of 2-Arylquinazolin-4-ones as Potent and Selective Inhibitors of Tankyrases., 4 (12): [PMID:24900625] [10.1021/ml400260b] |
| 2. Nathubhai A, Haikarainen T, Hayward PC, Muñoz-Descalzo S, Thompson AS, Lloyd MD, Lehtiö L, Threadgill MD.. (2016) Structure-activity relationships of 2-arylquinazolin-4-ones as highly selective and potent inhibitors of the tankyrases., 118 [PMID:27163581] [10.1016/j.ejmech.2016.04.041] |
Source
Source(1):