Standard InChI: InChI=1S/C23H22N2O4.BrH/c1-14-22-17(16-7-5-6-8-18(16)24-22)9-10-25(14)13-19(26)15-11-20(27-2)23(29-4)21(12-15)28-3;/h5-12H,13H2,1-4H3;1H
Standard InChI Key: NKLMKVQUMRHRBF-UHFFFAOYSA-N
Associated Targets(Human)
BXPC-3 2997 Activities
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HeLa 62764 Activities
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LNCaP C4-2 165 Activities
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PC-3 62116 Activities
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HEK-293T 167025 Activities
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MDA-MB-231 73002 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: 391.45
Molecular Weight (Monoisotopic): 391.1652
AlogP: 3.83
#Rotatable Bonds: 6
Polar Surface Area: 64.43
Molecular Species: NEUTRAL
HBA: 4
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.71
CX Basic pKa:
CX LogP: -1.65
CX LogD: -1.65
Aromatic Rings: 4
Heavy Atoms: 29
QED Weighted: 0.40
Np Likeness Score: 0.23
References
1.Venkataramana Reddy PO, Mishra S, Tantak MP, Nikhil K, Sadana R, Shah K, Kumar D.. (2017) Design, synthesis and in vitro cytotoxicity studies of novel β-carbolinium bromides., 27 (6):[PMID:28254167][10.1016/j.bmcl.2017.02.010]
