ID: ALA3983380
Chembl Id: CHEMBL3983380
PubChem CID: 86345770
Max Phase: Preclinical
Molecular Formula: C22H19N5O3
Molecular Weight: 401.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(/C=C/c2cn3ccnc(N4CCOCC4)c3n2)nc2ccccc12
Standard InChI: InChI=1S/C22H19N5O3/c28-22(29)18-13-15(24-19-4-2-1-3-17(18)19)5-6-16-14-27-8-7-23-20(21(27)25-16)26-9-11-30-12-10-26/h1-8,13-14H,9-12H2,(H,28,29)/b6-5+
Standard InChI Key: YMCNDWSLVNYLPN-AATRIKPKSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 401.43 | Molecular Weight (Monoisotopic): 401.1488 | AlogP: 2.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.85 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.66 | CX Basic pKa: 2.81 | CX LogP: 2.29 | CX LogD: -0.71 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -1.20 |
| 1. (2016) PDE10a inhibitors for the treatment of type II diabetes, |
Source(1):
