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

ID: ALA5270668

Chembl Id: CHEMBL5270668

Max Phase: Preclinical

Molecular Formula: C23H18FN5S

Molecular Weight: 415.50

Names and Identifiers

Canonical SMILES:  Fc1ccccc1-n1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccncc1

Standard InChI:  InChI=1S/C23H18FN5S/c24-19-6-2-4-8-21(19)29-22(16-9-12-25-13-10-16)27-28-23(29)30-14-11-17-15-26-20-7-3-1-5-18(17)20/h1-10,12-13,15,26H,11,14H2

Standard InChI Key:  KAZUDXKVLLJMQV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270668

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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: 415.50

Molecular Weight (Monoisotopic): 415.1267

AlogP: 5.28

#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: 3.70

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.38

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]

Source

Source(1):

• Scientific Literature