| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413590
Max Phase: Preclinical
Molecular Formula: C12H12N2O3
Molecular Weight: 232.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ccccc2C(=O)N2C[C@H](O)C[C@@H]12
Standard InChI: InChI=1S/C12H12N2O3/c15-7-5-10-11(16)13-9-4-2-1-3-8(9)12(17)14(10)6-7/h1-4,7,10,15H,5-6H2,(H,13,16)/t7-,10+/m1/s1
Standard InChI Key: QMZBNOQLELVDQU-XCBNKYQSSA-N
Associated Targets(non-human)
Angiotensin-converting enzyme 2863 Activities
Molecule Features
| Natural Product: Yes | 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: 232.24 | Molecular Weight (Monoisotopic): 232.0848 | AlogP: 0.21 | #Rotatable Bonds: 0 |
| Polar Surface Area: 69.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.40 | CX Basic pKa: | CX LogP: 0.33 | CX LogD: 0.33 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.67 | Np Likeness Score: 0.20 |
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):