| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413598
Max Phase: Preclinical
Molecular Formula: C20H20N2O4
Molecular Weight: 352.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)c3ccccc32)c1
Standard InChI: InChI=1S/C20H20N2O4/c1-26-15-6-4-5-13(9-15)11-21-17-8-3-2-7-16(17)19(24)22-12-14(23)10-18(22)20(21)25/h2-9,14,18,23H,10-12H2,1H3/t14-,18+/m1/s1
Standard InChI Key: SHMAGKVWNQLDAF-KDOFPFPSSA-N
Associated Targets(non-human)
Angiotensin-converting enzyme 2863 Activities
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: 352.39 | Molecular Weight (Monoisotopic): 352.1423 | AlogP: 1.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.75 | CX Basic pKa: | CX LogP: 1.11 | CX LogD: 1.11 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.91 | Np Likeness Score: -0.53 |
References
| 1. Addla D, Jallapally A, Kanwal A, Sridhar B, Banerjee SK, Kantevari S.. (2013) Design, synthesis and evaluation of novel 2-hydroxypyrrolobenzodiazepine-5,11-dione analogues as potent angiotensin converting enzyme (ACE) inhibitors., 21 (15): [PMID:23777825] [10.1016/j.bmc.2013.05.031] |
Source
Source(1):