ID: ALA5279908

Max Phase: Preclinical

Molecular Formula: C20H14N4O2S2

Molecular Weight: 406.49

Representations

Canonical SMILES:  O=S1(=O)C=C(C2CC2)c2cc3ncnc(Nc4ccc5scnc5c4)c3cc21

Standard InChI:  InChI=1S/C20H14N4O2S2/c25-28(26)8-15(11-1-2-11)13-6-16-14(7-19(13)28)20(22-9-21-16)24-12-3-4-18-17(5-12)23-10-27-18/h3-11H,1-2H2,(H,21,22,24)

Standard InChI Key:  HBLXUBPTILOLLP-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: 406.49

Molecular Weight (Monoisotopic): 406.0558

AlogP: 4.52

#Rotatable Bonds: 3

Polar Surface Area: 84.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.62

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -1.20

References

1. Wu S, Xu L, Wang X, Yang Q, Wang J, He S, Zhang X..  (2022)  Design, synthesis, and structure-activity relationship of novel RIPK2 inhibitors.,  75  [PMID:36058467] [10.1016/j.bmcl.2022.128968]

Source

Source(1):

• Scientific Literature