| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413593
Max Phase: Preclinical
Molecular Formula: C16H18N2O5
Molecular Weight: 318.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2ccccc21
Standard InChI: InChI=1S/C16H18N2O5/c1-2-23-14(20)9-18-12-6-4-3-5-11(12)15(21)17-8-10(19)7-13(17)16(18)22/h3-6,10,13,19H,2,7-9H2,1H3/t10-,13+/m1/s1
Standard InChI Key: PCXIUDUAIJGXIX-MFKMUULPSA-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: 318.33 | Molecular Weight (Monoisotopic): 318.1216 | AlogP: 0.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.72 | CX Basic pKa: | CX LogP: -0.47 | CX LogD: -0.47 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.51 |
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):