Standard InChI: InChI=1S/C22H15ClFN5/c23-19-10-17(4-6-20(19)24)29-22-18-9-16(5-7-21(18)27-13-28-22)26-12-15-3-1-2-14(8-15)11-25/h1-10,13,26H,12H2,(H,27,28,29)
Standard InChI Key: LLNYWWQSPRJFED-UHFFFAOYSA-N
Associated Targets(Human)
HERG 29587 Activities
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HFL1 586 Activities
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Associated Targets(non-human)
Middle East respiratory syndrome-related coronavirus 220 Activities
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Vero 26788 Activities
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L929 3802 Activities
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NIH3T3 5395 Activities
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CHO-K1 1115 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: 403.85
Molecular Weight (Monoisotopic): 403.1000
AlogP: 5.65
#Rotatable Bonds: 5
Polar Surface Area: 73.63
Molecular Species: NEUTRAL
HBA: 5
HBD: 2
#RO5 Violations: 1
HBA (Lipinski): 5
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 4.53
CX LogP: 5.26
CX LogD: 5.26
Aromatic Rings: 4
Heavy Atoms: 29
QED Weighted: 0.45
Np Likeness Score: -2.09
References
1.Lee JY,Shin YS,Lee J,Kwon S,Jin YH,Jang MS,Kim S,Song JH,Kim HR,Park CM. (2020) Identification of 4-anilino-6-aminoquinazoline derivatives as potential MERS-CoV inhibitors., 30 (20.0):[PMID:32781216][10.1016/j.bmcl.2020.127472]
