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ID: ALA3086092
Max Phase: Preclinical
Molecular Formula: C23H21N5O3
Molecular Weight: 415.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(C(=O)c2ccc(Oc3nccnc3N3CCOCC3)cc2)nc2ccccc21
Standard InChI: InChI=1S/C23H21N5O3/c1-27-19-5-3-2-4-18(19)26-21(27)20(29)16-6-8-17(9-7-16)31-23-22(24-10-11-25-23)28-12-14-30-15-13-28/h2-11H,12-15H2,1H3
Standard InChI Key: YNCIDBYSTGADKV-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
P-glycoprotein 1 14716 Activities
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Phosphodiesterase 10A 5542 Activities
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Associated Targets(non-human)
Liver microsome 4459 Activities
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Multidrug resistance protein 1a 106 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 415.45 | Molecular Weight (Monoisotopic): 415.1644 | AlogP: 3.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.37 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.77 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.47 |
References
| 1. Hu E, Kunz RK, Chen N, Rumfelt S, Siegmund A, Andrews K, Chmait S, Zhao S, Davis C, Chen H, Lester-Zeiner D, Ma J, Biorn C, Shi J, Porter A, Treanor J, Allen JR.. (2013) Design, optimization, and biological evaluation of novel keto-benzimidazoles as potent and selective inhibitors of phosphodiesterase 10A (PDE10A)., 56 (21): [PMID:24102193] [10.1021/jm401234w] |
Source
Source(1):