ID: ALA5284548

Max Phase: Preclinical

Molecular Formula: C24H21N5OS

Molecular Weight: 427.53

Representations

Canonical SMILES:  COc1cccc(-n2c(SCCc3c[nH]c4ccccc34)nnc2-c2ccncc2)c1

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

Standard InChI Key:  COGKKBFAXIHFCH-UHFFFAOYSA-N

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

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: -1.72

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