Standard InChI: InChI=1S/C21H19N5O/c22-20-24-21(26-25-20)23-14-17-8-4-5-9-19(17)27-18-12-10-16(11-13-18)15-6-2-1-3-7-15/h1-13H,14H2,(H4,22,23,24,25,26)
Standard InChI Key: DPANAEUYJBVMOZ-UHFFFAOYSA-N
Associated Targets(Human)
LSD1/CoREST complex 418 Activities
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Monoamine oxidase A 11911 Activities
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Monoamine oxidase B 8835 Activities
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Spermine oxidase 58 Activities
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Polyamine oxidase 84 Activities
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BXPC-3 2997 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 357.42
Molecular Weight (Monoisotopic): 357.1590
AlogP: 4.46
#Rotatable Bonds: 6
Polar Surface Area: 88.85
Molecular Species: NEUTRAL
HBA: 5
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.51
CX Basic pKa: 3.79
CX LogP: 4.47
CX LogD: 4.47
Aromatic Rings: 4
Heavy Atoms: 27
QED Weighted: 0.47
Np Likeness Score: -0.97
References
1.Holshouser S, Dunworth M, Murray-Stewart T, Peterson YK, Burger P, Kirkpatrick J, Chen HH, Casero RA, Woster PM.. (2019) Dual inhibitors of LSD1 and spermine oxidase., 10 (5):[PMID:31191868][10.1039/C8MD00610E]
