| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180169
Max Phase: Preclinical
Molecular Formula: C33H33N3O4
Molecular Weight: 535.64
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)O[C@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@H](C)c2ccccc2)=C(C)N1
Standard InChI: InChI=1S/C33H33N3O4/c1-20-29(32(37)39-22(3)24-12-8-6-9-13-24)31(26-16-17-28-27(18-26)19-34-36(28)5)30(21(2)35-20)33(38)40-23(4)25-14-10-7-11-15-25/h6-19,22-23,31,35H,1-5H3/t22-,23-/m1/s1
Standard InChI Key: MINIPTTTZPEEKT-DHIUTWEWSA-N
Associated Targets(Human)
Phosphodiesterase 1C 228 Activities
Phosphodiesterase 4D 3546 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phosphodiesterase 1A 251 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phosphodiesterase 1B 178 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phosphodiesterase 2A 1799 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phosphodiesterase 3A 3309 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phosphodiesterase 4B 2748 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phosphodiesterase 5A 5113 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phosphodiesterase 7A 1104 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phosphodiesterase 8A 260 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phosphodiesterase 9A 1131 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phosphodiesterase 10A 5542 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
L-type calcium channel alpha-1c/beta-2/alpha2delta-1 14 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 1A2 26471 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 2D6 33882 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 3A4 53859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 2C9 32119 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 2C19 29246 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HERG 29587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 535.64 | Molecular Weight (Monoisotopic): 535.2471 | AlogP: 6.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.21 | CX LogP: 5.60 | CX LogD: 5.60 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.28 | Np Likeness Score: -0.72 |
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):