Standard InChI: InChI=1S/C17H17N5O2S/c1-9-8-11(10-6-4-3-5-7-10)20-16-12(9)13(18)14(24-16)15(23)21-22-17(25)19-2/h3-8H,18H2,1-2H3,(H,21,23)(H2,19,22,25)
Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Acidic mammalian chitinase 191 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
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Properties
Molecular Weight: 355.42
Molecular Weight (Monoisotopic): 355.1103
AlogP: 2.54
#Rotatable Bonds: 2
Polar Surface Area: 105.54
Molecular Species: ZWITTERION
HBA: 5
HBD: 4
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 1.32
CX Basic pKa: 14.51
CX LogP: 3.82
CX LogD: 3.82
Aromatic Rings: 3
Heavy Atoms: 25
QED Weighted: 0.24
Np Likeness Score: -1.11
References
1.PubChem BioAssay data set,
2.Wakasugi M, Gouda H, Hirose T, Sugawara A, Yamamoto T, Shiomi K, Sunazuka T, Ōmura S, Hirono S.. (2013) Human acidic mammalian chitinase as a novel target for anti-asthma drug design using in silico screening., 21 (11):[PMID:23623259][10.1016/j.bmc.2013.03.047]
