Standard InChI: InChI=1S/C24H20ClN3O/c1-16-24(23-14-21(27-29-23)18-10-12-26-13-11-18)20-4-2-3-5-22(20)28(16)15-17-6-8-19(25)9-7-17/h2-13,23H,14-15H2,1H3
Standard InChI Key: NSNLIHHZBKOFEZ-UHFFFAOYSA-N
Associated Targets(Human)
LNCaP C4-2 165 Activities
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PC-3 62116 Activities
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MDA-MB-231 73002 Activities
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BXPC-3 2997 Activities
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HEK293 82097 Activities
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CWR22R 2180 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: 401.90
Molecular Weight (Monoisotopic): 401.1295
AlogP: 5.91
#Rotatable Bonds: 4
Polar Surface Area: 39.41
Molecular Species: NEUTRAL
HBA: 4
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 4
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 3.87
CX LogP: 5.27
CX LogD: 5.27
Aromatic Rings: 4
Heavy Atoms: 29
QED Weighted: 0.43
Np Likeness Score: -1.13
References
1.Chaitanya MVSK, Reddy POV, Nikhil K, Kumar A, Shah K, Kumar D.. (2018) Synthesis and anticancer activity studies of indolylisoxazoline analogues., 28 (17):[PMID:30072225][10.1016/j.bmcl.2018.07.035]
