| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4128897
Max Phase: Preclinical
Molecular Formula: C18H23N5O3
Molecular Weight: 357.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(NC(C)Cc3cc(C)n[nH]3)ncnc2c(OC)c1OC
Standard InChI: InChI=1S/C18H23N5O3/c1-10(6-12-7-11(2)22-23-12)21-18-13-8-14(24-3)16(25-4)17(26-5)15(13)19-9-20-18/h7-10H,6H2,1-5H3,(H,22,23)(H,19,20,21)
Standard InChI Key: IGUMOIRRKNFJCZ-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 1B 178 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: 357.41 | Molecular Weight (Monoisotopic): 357.1801 | AlogP: 2.73 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.39 | CX LogP: 1.58 | CX LogD: 1.58 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -0.84 |
References
| 1. Humphrey JM, Movsesian M, Am Ende CW, Becker SL, Chappie TA, Jenkinson S, Liras JL, Liras S, Orozco C, Pandit J, Vajdos FF, Vandeput F, Yang E, Menniti FS.. (2018) Discovery of Potent and Selective Periphery-Restricted Quinazoline Inhibitors of the Cyclic Nucleotide Phosphodiesterase PDE1., 61 (10): [PMID:29718668] [10.1021/acs.jmedchem.8b00374] |
Source
Source(1):