Standard InChI: InChI=1S/C18H18FN3O4S2/c1-18(2,3)15-21-22(17(24)26-15)12-9-11-13(8-10(12)19)28-16(20-11)27-7-5-6-14(23)25-4/h5-6,8-9H,7H2,1-4H3/b6-5+
Standard InChI Key: HVIAOXAHSJYMKX-AATRIKPKSA-N
Associated Targets(Human)
Protoporphyrinogen oxidase 208 Activities
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Associated Targets(non-human)
Eclipta prostrata 267 Activities
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Amaranthus retroflexus 1838 Activities
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Brassica juncea 453 Activities
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Poa annua 183 Activities
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Digitaria sanguinalis 1594 Activities
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Echinochloa crus-galli 3685 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: 423.49
Molecular Weight (Monoisotopic): 423.0723
AlogP: 3.69
#Rotatable Bonds: 5
Polar Surface Area: 87.22
Molecular Species: NEUTRAL
HBA: 9
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 0.67
CX LogP: 5.52
CX LogD: 5.52
Aromatic Rings: 3
Heavy Atoms: 28
QED Weighted: 0.35
Np Likeness Score: -1.38
References
1.Jiang LL, Tan Y, Zhu XL, Wang ZF, Zuo Y, Chen Q, Xi Z, Yang GF.. (2010) Design, synthesis, and 3D-QSAR analysis of novel 1,3,4-oxadiazol-2(3H)-ones as protoporphyrinogen oxidase inhibitors., 58 (5):[PMID:19954223][10.1021/jf9026298]
