ID: ALA5092692

Max Phase: Preclinical

Molecular Formula: C21H17ClF3N3O4S2

Molecular Weight: 531.97

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(OC)c(NC(=O)c2sc(=S)n(-c3cccc(C(F)(F)F)c3)c2NC(=O)CCl)c1

Standard InChI:  InChI=1S/C21H17ClF3N3O4S2/c1-31-13-6-7-15(32-2)14(9-13)26-19(30)17-18(27-16(29)10-22)28(20(33)34-17)12-5-3-4-11(8-12)21(23,24)25/h3-9H,10H2,1-2H3,(H,26,30)(H,27,29)

Standard InChI Key:  LRLBRBCTZRBLDS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 531.97

Molecular Weight (Monoisotopic): 531.0301

AlogP: 5.73

#Rotatable Bonds: 7

Polar Surface Area: 81.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.47

CX Basic pKa:

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -1.79

References

1. Liang X, Sun C, Li C, Yu H, Wei X, Liu X, Bao W, Shi Y, Sun X, Khamrakulov M, Yang C, Liu H..  (2021)  Identification of Novel Fused Heteroaromatics-Based MALT1 Inhibitors by High-Throughput Screening to Treat B Cell Lymphoma.,  64  (13.0): [PMID:34181850] [10.1021/acs.jmedchem.1c00466]

Source

Source(1):

• Scientific Literature