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ID: ALA1332972
Chembl Id: CHEMBL1332972
PubChem CID: 16015637
Max Phase: Preclinical
Molecular Formula: C19H28N2O3
Molecular Weight: 332.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1C(=O)NCC1(N2CCOCC2)CCCCC1
Standard InChI: InChI=1S/C19H28N2O3/c1-23-17-8-4-3-7-16(17)18(22)20-15-19(9-5-2-6-10-19)21-11-13-24-14-12-21/h3-4,7-8H,2,5-6,9-15H2,1H3,(H,20,22)
Standard InChI Key: WZYQORXWYLNCGU-UHFFFAOYSA-N
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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 |
Molecular Weight: 332.44 | Molecular Weight (Monoisotopic): 332.2100 | AlogP: 2.46 | #Rotatable Bonds: 5 |
Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 7.18 | CX LogP: 2.41 | CX LogD: 2.21 |
Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.90 | Np Likeness Score: -1.25 |
1. PubChem BioAssay data set, |
2. McClure KJ, Maher M, Wu N, Chaplan SR, Eckert WA, Lee DH, Wickenden AD, Hermann M, Allison B, Hawryluk N, Breitenbucher JG, Grice CA.. (2011) Discovery of a novel series of selective HCN1 blockers., 21 (18): [PMID:21824780] [10.1016/j.bmcl.2011.07.051] |
Source(2):