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ID: ALA3747741
Chembl Id: CHEMBL3747741
PubChem CID: 127042167
Max Phase: Preclinical
Molecular Formula: C21H27ClN6S
Molecular Weight: 431.01
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc(C)c(CNc2nc(NCC(C)(C)Cc3ccccn3)nc(Cl)c2C)s1
Standard InChI: InChI=1S/C21H27ClN6S/c1-13-18(22)27-20(25-12-21(4,5)10-16-8-6-7-9-23-16)28-19(13)24-11-17-14(2)26-15(3)29-17/h6-9H,10-12H2,1-5H3,(H2,24,25,27,28)
Standard InChI Key: FKAJGECGZRZOTP-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Molecular Weight: 431.01 | Molecular Weight (Monoisotopic): 430.1706 | AlogP: 5.20 | #Rotatable Bonds: 8 |
Polar Surface Area: 75.62 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 5.57 | CX LogP: 4.23 | CX LogD: 4.23 |
Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -1.53 |
1. Raheem IT, Schreier JD, Fuerst J, Gantert L, Hostetler ED, Huszar S, Joshi A, Kandebo M, Kim SH, Li J, Ma B, McGaughey G, Sharma S, Shipe WD, Uslaner J, Vandeveer GH, Yan Y, Renger JJ, Smith SM, Coleman PJ, Cox CD.. (2016) Discovery of pyrazolopyrimidine phosphodiesterase 10A inhibitors for the treatment of schizophrenia., 26 (1): [PMID:26602277] [10.1016/j.bmcl.2015.11.013] |
Source(1):