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ID: ALA2059490
Max Phase: Preclinical
Molecular Formula: C26H28F2N4O5S
Molecular Weight: 546.60
Molecule Type: Small molecule
Associated Items:
ID: ALA2059490
Max Phase: Preclinical
Molecular Formula: C26H28F2N4O5S
Molecular Weight: 546.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3cccc(O)c3)CC2)cnn1-c1cc(F)cc(F)c1
Standard InChI: InChI=1S/C26H28F2N4O5S/c27-19-13-20(28)15-21(14-19)32-26(34)25(37-23-6-1-2-7-23)24(16-29-32)30-8-10-31(11-9-30)38(35,36)17-18-4-3-5-22(33)12-18/h3-5,12-16,23,33H,1-2,6-11,17H2
Standard InChI Key: AVDLDCKDSIRPBY-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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 546.60 | Molecular Weight (Monoisotopic): 546.1748 | AlogP: 3.19 | #Rotatable Bonds: 7 |
Polar Surface Area: 104.97 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 9.40 | CX Basic pKa: 0.97 | CX LogP: 2.91 | CX LogD: 2.90 |
Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.49 | Np Likeness Score: -1.20 |
1. Kuang R, Wu H, Ting PC, Aslanian RG, Cao J, Kim DW, Lee JF, Schwerdt J, Zhou G, Herr RJ, Zych AJ, Yang J, Lam SQ, Jenkins DM, Sakwa SA, Wainhaus S, Black TA, Cacciapuoti A, McNicholas PM, Xu Y, Walker SS.. (2012) The optimization of pyridazinone series of glucan synthase inhibitors., 22 (16): [PMID:22818082] [10.1016/j.bmcl.2012.06.091] |
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