ID: ALA1668010
Max Phase: Preclinical
Molecular Formula: C24H22N3NaO4
Molecular Weight: 417.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1nc2cc(C(=O)OC)[nH]c2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1.[Na+]
Standard InChI: InChI=1S/C24H23N3O4.Na/c1-3-6-21-25-19-13-20(24(30)31-2)26-22(19)27(21)14-15-9-11-16(12-10-15)17-7-4-5-8-18(17)23(28)29;/h4-5,7-13,26H,3,6,14H2,1-2H3,(H,28,29);/q;+1/p-1
Standard InChI Key: KFRMPQWTKVSBDW-UHFFFAOYSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 417.47 | Molecular Weight (Monoisotopic): 417.1689 | AlogP: 4.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.21 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.65 | CX Basic pKa: 4.84 | CX LogP: 3.89 | CX LogD: 1.80 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -0.89 |
| 1. Naik P, Murumkar P, Giridhar R, Yadav MR.. (2010) Angiotensin II receptor type 1 (AT1) selective nonpeptidic antagonists--a perspective., 18 (24): [PMID:21071232] [10.1016/j.bmc.2010.10.043] |
Source(1):
