3-(2-((4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)ethyl)-1H-indole

ID: ALA5278825

Max Phase: Preclinical

Molecular Formula: C23H19N5S

Molecular Weight: 397.51

Names and Identifiers

Canonical SMILES:  c1ccc(-n2c(SCCc3c[nH]c4ccccc34)nnc2-c2ccncc2)cc1

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

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278825

   ---

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

Calculated 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]

Source

Source(1):

• Scientific Literature