Standard InChI: InChI=1S/C21H23N5S/c1-2-3-13-26-20(16-8-11-22-12-9-16)24-25-21(26)27-14-10-17-15-23-19-7-5-4-6-18(17)19/h4-9,11-12,15,23H,2-3,10,13-14H2,1H3
Standard InChI Key: FAUYSDYUBIKYJV-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: 377.52
Molecular Weight (Monoisotopic): 377.1674
AlogP: 4.96
#Rotatable Bonds: 8
Polar Surface Area: 59.39
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 3.82
CX LogP: 4.57
CX LogD: 4.57
Aromatic Rings: 4
Heavy Atoms: 27
QED Weighted: 0.44
Np Likeness Score: -1.69
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]
