ID: ALA5274652

Max Phase: Preclinical

Molecular Formula: C19H14N4O2S2

Molecular Weight: 394.48

Representations

Canonical SMILES:  CC1=C(C)S(=O)(=O)c2cc3c(Nc4ccc5scnc5c4)ncnc3cc21

Standard InChI:  InChI=1S/C19H14N4O2S2/c1-10-11(2)27(24,25)18-7-14-15(6-13(10)18)20-8-21-19(14)23-12-3-4-17-16(5-12)22-9-26-17/h3-9H,1-2H3,(H,20,21,23)

Standard InChI Key:  GFXFJXVNTGIXAE-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: 394.48

Molecular Weight (Monoisotopic): 394.0558

AlogP: 4.52

#Rotatable Bonds: 2

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: 3.40

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.34

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