ID: ALA5276988

Max Phase: Preclinical

Molecular Formula: C23H19Cl2N5O2S

Molecular Weight: 500.41

Representations

Canonical SMILES:  N/C(=N\S(=O)(=O)c1ccccc1)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1

Standard InChI:  InChI=1S/C23H19Cl2N5O2S/c24-17-8-6-16(7-9-17)22-14-19(28-30(22)20-12-10-18(25)11-13-20)15-27-23(26)29-33(31,32)21-4-2-1-3-5-21/h1-14H,15H2,(H3,26,27,29)

Standard InChI Key:  PLRLFPWNIFXLDB-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: 500.41

Molecular Weight (Monoisotopic): 499.0637

AlogP: 4.64

#Rotatable Bonds: 6

Polar Surface Area: 102.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.56

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -1.45

References

1. Nunettsu Asaba K, Okimura K, Adachi Y, Tokumaru K, Goto Y, Fujii S, Watanabe A, Sakai C, Sakurada E, Amikura K, Aoki T..  (2023)  Discovery of orally bioavailable inhibitors of MALT1 with in vivo activity for psoriasis.,  82  [PMID:36720321] [10.1016/j.bmcl.2023.129155]

Source

Source(1):

• Scientific Literature