Standard InChI: InChI=1S/C24H21N5S/c1-17-6-8-20(9-7-17)29-23(18-10-13-25-14-11-18)27-28-24(29)30-15-12-19-16-26-22-5-3-2-4-21(19)22/h2-11,13-14,16,26H,12,15H2,1H3
Standard InChI Key: PDEPOPSZQUSURL-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: 411.53
Molecular Weight (Monoisotopic): 411.1518
AlogP: 5.45
#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: 5.42
CX LogD: 5.42
Aromatic Rings: 5
Heavy Atoms: 30
QED Weighted: 0.38
Np Likeness Score: -1.71
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]
