| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413609
Max Phase: Preclinical
Molecular Formula: C19H13F5N2O3
Molecular Weight: 412.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1[C@@H]2C[C@@H](O)CN2C(=O)c2ccccc2N1Cc1c(F)c(F)c(F)c(F)c1F
Standard InChI: InChI=1S/C19H13F5N2O3/c20-13-10(14(21)16(23)17(24)15(13)22)7-26-11-4-2-1-3-9(11)18(28)25-6-8(27)5-12(25)19(26)29/h1-4,8,12,27H,5-7H2/t8-,12+/m1/s1
Standard InChI Key: RHOXSDMMHHMBDV-PELKAZGASA-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: 412.31 | Molecular Weight (Monoisotopic): 412.0846 | AlogP: 2.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.75 | CX Basic pKa: | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -0.39 |
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):