ID: ALA3627848
Chembl Id: CHEMBL3627848
PubChem CID: 122192956
Max Phase: Preclinical
Molecular Formula: C30H22N4O4
Molecular Weight: 502.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [11CH3]Oc1ccc(-n2c(CCN3C(=O)c4cccc(-c5ccncc5)c4C3=O)nc3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C30H22N4O4/c1-38-21-11-9-20(10-12-21)34-26(32-25-8-3-2-5-23(25)29(34)36)15-18-33-28(35)24-7-4-6-22(27(24)30(33)37)19-13-16-31-17-14-19/h2-14,16-17H,15,18H2,1H3/i1-1
Standard InChI Key: NIKUASQUBIYITJ-BJUDXGSMSA-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: 502.53 | Molecular Weight (Monoisotopic): 502.1641 | AlogP: 4.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.60 | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: -1.03 |
| 1. Cox CD, Hostetler ED, Flores BA, Evelhoch JL, Fan H, Gantert L, Holahan M, Eng W, Joshi A, McGaughey G, Meng X, Purcell M, Raheem IT, Riffel K, Yan Y, Renger JJ, Smith SM, Coleman PJ.. (2015) Discovery of [¹¹C]MK-8193 as a PET tracer to measure target engagement of phosphodiesterase 10A (PDE10A) inhibitors., 25 (21): [PMID:26077491] [10.1016/j.bmcl.2015.05.080] |
Source(1):
