ID: ALA3338442
Chembl Id: CHEMBL3338442
PubChem CID: 118715290
Max Phase: Preclinical
Molecular Formula: C35H33ClN2O7
Molecular Weight: 629.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1nc(NCc2ccc(OC)c(Cl)c2)c2cc(OCc3ccccc3)ccc2c1-c1cc(OC)c(OC)c(OC)c1
Standard InChI: InChI=1S/C35H33ClN2O7/c1-40-28-14-11-22(15-27(28)36)19-37-34-26-18-24(45-20-21-9-7-6-8-10-21)12-13-25(26)31(32(38-34)35(39)44-5)23-16-29(41-2)33(43-4)30(17-23)42-3/h6-18H,19-20H2,1-5H3,(H,37,38)
Standard InChI Key: MOBIWKOQUPWOAA-UHFFFAOYSA-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: Small molecule | 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: 629.11 | Molecular Weight (Monoisotopic): 628.1976 | AlogP: 7.57 | #Rotatable Bonds: 12 |
| Polar Surface Area: 97.37 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.67 | CX LogP: 6.91 | CX LogD: 6.91 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.14 | Np Likeness Score: -0.45 |
| 1. Sakamoto T, Koga Y, Hikota M, Matsuki K, Murakami M, Kikkawa K, Fujishige K, Kotera J, Omori K, Morimoto H, Yamada K.. (2014) Design and synthesis of novel 5-(3,4,5-trimethoxybenzoyl)-4-aminopyrimidine derivatives as potent and selective phosphodiesterase 5 inhibitors: scaffold hopping using a pseudo-ring by intramolecular hydrogen bond formation., 24 (22): [PMID:25442307] [10.1016/j.bmcl.2014.09.082] |
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