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JNJ-42396302
ID: ALA2180408
Max Phase: Phase
Molecular Formula: C19H23N5O2
Molecular Weight: 353.43
Molecule Type: Small molecule
Associated Items:
ID: ALA2180408
Max Phase: Phase
Molecular Formula: C19H23N5O2
Molecular Weight: 353.43
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Jnj-42396302
Synonyms from Alternative Forms(1):
Canonical SMILES: COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
Standard InChI: InChI=1S/C19H23N5O2/c1-14-18(15-3-4-16(20-13-15)6-10-25-2)24-19(22-14)17(5-7-21-24)23-8-11-26-12-9-23/h3-5,7,13H,6,8-12H2,1-2H3
Standard InChI Key: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: Yes | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: Yes | 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 |
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Molecular Weight: 353.43 | Molecular Weight (Monoisotopic): 353.1852 | AlogP: 2.13 | #Rotatable Bonds: 5 |
Polar Surface Area: 64.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 4.49 | CX LogP: 1.22 | CX LogD: 1.22 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -1.45 |
1. Chappie TA, Helal CJ, Hou X.. (2012) Current landscape of phosphodiesterase 10A (PDE10A) inhibition., 55 (17): [PMID:22834877] [10.1021/jm3004976] |
2. Unpublished dataset, |
3. SGC Frankfurt. (2021) Data for DCP probe JNJ-42396302, [10.6019/CHEMBL4800727] |
4. Garrido A, Vera G, Delaye PO, Enguehard-Gueiffier C.. (2021) Imidazo[1,2-b]pyridazine as privileged scaffold in medicinal chemistry: An extensive review., 226 [PMID:34607244] [10.1016/j.ejmech.2021.113867] |
5. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
6. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source(4):