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ID: ALA3086087
Max Phase: Preclinical
Molecular Formula: C18H14N4O
Molecular Weight: 302.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)nc1
Standard InChI: InChI=1S/C18H14N4O/c1-2-6-16-15(5-1)21-18(22-16)20-13-8-10-14(11-9-13)23-17-7-3-4-12-19-17/h1-12H,(H2,20,21,22)
Standard InChI Key: YPZRZUVXLNXJJT-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: 302.34 | Molecular Weight (Monoisotopic): 302.1168 | AlogP: 4.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.85 | CX Basic pKa: 7.40 | CX LogP: 4.26 | CX LogD: 3.98 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -1.53 |
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):