Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA5204497
Max Phase: Preclinical
Molecular Formula: C30H30Cl2N4O3
Molecular Weight: 565.50
Associated Items:
ID: ALA5204497
Max Phase: Preclinical
Molecular Formula: C30H30Cl2N4O3
Molecular Weight: 565.50
Associated Items:
Canonical SMILES: Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](Cn2ccnn2)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
Standard InChI: InChI=1S/C30H30Cl2N4O3/c1-20-14-22(30(37)38)9-10-23(20)18-35-12-5-8-27(29(35)21-6-3-2-4-7-21)39-28(19-36-13-11-33-34-36)24-15-25(31)17-26(32)16-24/h2-4,6-7,9-11,13-17,27-29H,5,8,12,18-19H2,1H3,(H,37,38)/t27-,28+,29-/m0/s1
Standard InChI Key: IGHJRUXMXGLXDX-NHKHRBQYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 565.50 | Molecular Weight (Monoisotopic): 564.1695 | AlogP: 6.76 | #Rotatable Bonds: 9 |
Polar Surface Area: 80.48 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 3.69 | CX Basic pKa: 8.72 | CX LogP: 4.40 | CX LogD: 4.39 |
Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: -0.87 |
1. Mak VW, Patel AM, Yen R, Hanisak J, Lim YH, Bao J, Zheng R, Seganish WM, Yu Y, Healy DR, Ogawa A, Ren Z, Soriano A, Ermakov GP, Beaumont M, Metwally E, Cheng AC, Verras A, Fischmann T, Zebisch M, Silvestre HL, McEwan PA, Barker J, Rearden P, Greshock TJ.. (2022) Optimization and Mechanistic Investigations of Novel Allosteric Activators of PKG1α., 65 (15.0): [PMID:35878399] [10.1021/acs.jmedchem.1c02109] |
Source(1):