| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413605
Max Phase: Preclinical
Molecular Formula: C19H16ClN3O5
Molecular Weight: 401.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1[C@@H]2C[C@@H](O)CN2C(=O)c2ccccc2N1Cc1ccc([N+](=O)[O-])c(Cl)c1
Standard InChI: InChI=1S/C19H16ClN3O5/c20-14-7-11(5-6-16(14)23(27)28)9-21-15-4-2-1-3-13(15)18(25)22-10-12(24)8-17(22)19(21)26/h1-7,12,17,24H,8-10H2/t12-,17+/m1/s1
Standard InChI Key: GXXZSRQVEWYGIK-PXAZEXFGSA-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: 401.81 | Molecular Weight (Monoisotopic): 401.0778 | AlogP: 2.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.75 | CX Basic pKa: | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -0.97 |
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):