Standard InChI: InChI=1S/C23H19N5S/c1-2-6-19(7-3-1)28-22(17-10-13-24-14-11-17)26-27-23(28)29-15-12-18-16-25-21-9-5-4-8-20(18)21/h1-11,13-14,16,25H,12,15H2
Standard InChI Key: PIKYRJSSRILQPF-UHFFFAOYSA-N
Associated Targets(Human)
Caco-2 12174 Activities
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DLD-1 17511 Activities
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A 172 535 Activities
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A549 127892 Activities
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HT-29 80576 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 397.51
Molecular Weight (Monoisotopic): 397.1361
AlogP: 5.15
#Rotatable Bonds: 6
Polar Surface Area: 59.39
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 5
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 3.71
CX LogP: 4.90
CX LogD: 4.90
Aromatic Rings: 5
Heavy Atoms: 29
QED Weighted: 0.40
Np Likeness Score: -1.66
References
1.Yakkala PA, Panda SR, Naidu VGM, Shafi S, Kamal A.. (2023) Pyridine-Based 1,2,4-Triazolo-Tethered Indole Conjugates Potentially Affecting TNKS and PI3K in Colorectal Cancer., 14 (3):[PMID:36923920][10.1021/acsmedchemlett.2c00475]
