| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4164155
Max Phase: Preclinical
Molecular Formula: C20H15N5O3
Molecular Weight: 373.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nc(-c3ccncc3)nc3ccc([N+](=O)[O-])cc23)cc1
Standard InChI: InChI=1S/C20H15N5O3/c1-28-16-5-2-14(3-6-16)22-20-17-12-15(25(26)27)4-7-18(17)23-19(24-20)13-8-10-21-11-9-13/h2-12H,1H3,(H,22,23,24)
Standard InChI Key: JJRVFFACHAQQKO-UHFFFAOYSA-N
Associated Targets(Human)
Multidrug resistance-associated protein 1 2587 Activities
P-glycoprotein 1 14716 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATP-binding cassette sub-family G member 2 4927 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
MDCK-II 565 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: 373.37 | Molecular Weight (Monoisotopic): 373.1175 | AlogP: 4.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.07 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.65 | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -1.63 |
References
| 1. Krapf MK, Gallus J, Namasivayam V, Wiese M.. (2018) 2,4,6-Substituted Quinazolines with Extraordinary Inhibitory Potency toward ABCG2., 61 (17): [PMID:30075623] [10.1021/acs.jmedchem.8b01011] |
Source
Source(1):