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

ID: ALA5282388

Chembl Id: CHEMBL5282388

Max Phase: Preclinical

Molecular Formula: C24H21N5OS

Molecular Weight: 427.53

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2c(SCCc3c[nH]c4ccccc34)nnc2-c2ccncc2)cc1

Standard InChI:  InChI=1S/C24H21N5OS/c1-30-20-8-6-19(7-9-20)29-23(17-10-13-25-14-11-17)27-28-24(29)31-15-12-18-16-26-22-5-3-2-4-21(18)22/h2-11,13-14,16,26H,12,15H2,1H3

Standard InChI Key:  WTEBNBAKSFFCPW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282388

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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

Calculated Properties

Molecular Weight: 427.53

Molecular Weight (Monoisotopic): 427.1467

AlogP: 5.15

#Rotatable Bonds: 7

Polar Surface Area: 68.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.71

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -1.58

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