Standard InChI: InChI=1S/C23H18N6O2S/c30-29(31)19-7-5-18(6-8-19)28-22(16-9-12-24-13-10-16)26-27-23(28)32-14-11-17-15-25-21-4-2-1-3-20(17)21/h1-10,12-13,15,25H,11,14H2
Standard InChI Key: JJNCKTDZBWDREE-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: 442.50
Molecular Weight (Monoisotopic): 442.1212
AlogP: 5.05
#Rotatable Bonds: 7
Polar Surface Area: 102.53
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 8
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 3.71
CX LogP: 4.84
CX LogD: 4.84
Aromatic Rings: 5
Heavy Atoms: 32
QED Weighted: 0.21
Np Likeness Score: -1.84
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]
