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ID: ALA3086090
Max Phase: Preclinical
Molecular Formula: C22H18N4O3S
Molecular Weight: 418.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(Oc2nccnc2N2CCOCC2)cc1)c1nc2ccccc2s1
Standard InChI: InChI=1S/C22H18N4O3S/c27-19(22-25-17-3-1-2-4-18(17)30-22)15-5-7-16(8-6-15)29-21-20(23-9-10-24-21)26-11-13-28-14-12-26/h1-10H,11-14H2
Standard InChI Key: DVBCTQVDMKFPPK-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: 418.48 | Molecular Weight (Monoisotopic): 418.1100 | AlogP: 3.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.44 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.40 | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.71 |
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):