| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413603
Max Phase: Preclinical
Molecular Formula: C20H18N2O5
Molecular Weight: 366.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)c3ccccc32)cc1
Standard InChI: InChI=1S/C20H18N2O5/c23-14-9-17-19(25)21(10-12-5-7-13(8-6-12)20(26)27)16-4-2-1-3-15(16)18(24)22(17)11-14/h1-8,14,17,23H,9-11H2,(H,26,27)/t14-,17+/m1/s1
Standard InChI Key: NUHARFRGHOSVBH-PBHICJAKSA-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: 366.37 | Molecular Weight (Monoisotopic): 366.1216 | AlogP: 1.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.15 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 0.93 | CX LogD: -2.19 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.86 | Np Likeness Score: -0.36 |
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):