Standard InChI: InChI=1S/C23H18BrN5S/c24-18-4-3-5-19(14-18)29-22(16-8-11-25-12-9-16)27-28-23(29)30-13-10-17-15-26-21-7-2-1-6-20(17)21/h1-9,11-12,14-15,26H,10,13H2
Standard InChI Key: ZLSBTTYHBILXSY-UHFFFAOYSA-N
Associated Targets(Human)
Caco-2 12174 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
DLD-1 17511 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
A 172 535 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
A549 127892 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
HT-29 80576 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
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
Drug Indications
MESH ID
MESH Heading
EFO IDs
EFO Terms
Max Phase for Indication
References
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Properties
Molecular Weight: 476.40
Molecular Weight (Monoisotopic): 475.0466
AlogP: 5.91
#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: 5.67
CX LogD: 5.67
Aromatic Rings: 5
Heavy Atoms: 30
QED Weighted: 0.31
Np Likeness Score: -1.81
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]
