| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208410
Max Phase: Preclinical
Molecular Formula: C25H23N5O4S2
Molecular Weight: 521.62
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)OCc2cncs2)C(c2ccc3c(cnn3C)c2)C(C(=O)OCc2cncs2)=C(C)N1
Standard InChI: InChI=1S/C25H23N5O4S2/c1-14-21(24(31)33-10-18-8-26-12-35-18)23(16-4-5-20-17(6-16)7-28-30(20)3)22(15(2)29-14)25(32)34-11-19-9-27-13-36-19/h4-9,12-13,23,29H,10-11H2,1-3H3
Standard InChI Key: DIBLXUOREHSWCN-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 1C 228 Activities
Molecule Features
| 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 |
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: 521.62 | Molecular Weight (Monoisotopic): 521.1191 | AlogP: 4.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.23 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.72 | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: -0.85 |
References
| 1. Huang MX, Tian YJ, Han C, Liu RD, Xie X, Yuan Y, Yang YY, Li Z, Chen J, Luo HB, Wu Y.. (2022) Structural Modifications of Nimodipine Lead to Novel PDE1 Inhibitors with Anti-pulmonary Fibrosis Effects., 65 (12.0): [PMID:35666471] [10.1021/acs.jmedchem.2c00458] |
Source
Source(1):