ID: ALA5285243

Max Phase: Preclinical

Molecular Formula: C24H19Cl2N3O

Molecular Weight: 436.34

Representations

Canonical SMILES:  O=C(Cc1ccccc1)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1

Standard InChI:  InChI=1S/C24H19Cl2N3O/c25-19-8-6-18(7-9-19)23-15-21(28-29(23)22-12-10-20(26)11-13-22)16-27-24(30)14-17-4-2-1-3-5-17/h1-13,15H,14,16H2,(H,27,30)

Standard InChI Key:  KBFXXYIQPMCNNG-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: 436.34

Molecular Weight (Monoisotopic): 435.0905

AlogP: 5.71

#Rotatable Bonds: 6

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.37

CX Basic pKa: 1.07

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -1.38

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