1,5-bis(4-chlorophenyl)-N-(2-(dimethylamino)ethyl)-1H-pyrazole-3-carboxamide

ID: ALA4866278

Chembl Id: CHEMBL4866278

PubChem CID: 164622282

Max Phase: Preclinical

Molecular Formula: C20H20Cl2N4O

Molecular Weight: 403.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1

Standard InChI:  InChI=1S/C20H20Cl2N4O/c1-25(2)12-11-23-20(27)18-13-19(14-3-5-15(21)6-4-14)26(24-18)17-9-7-16(22)8-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,27)

Standard InChI Key:  MHOIZZGPCLULPO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4866278

   ---

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

Calculated Properties

Molecular Weight: 403.31

Molecular Weight (Monoisotopic): 402.1014

AlogP: 4.14

#Rotatable Bonds: 6

Polar Surface Area: 50.16

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.51

CX LogP: 4.31

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -1.65

References

1. Asaba KN, Adachi Y, Tokumaru K, Watanabe A, Goto Y, Aoki T..  (2021)  Structure-activity relationship studies of 3-substituted pyrazoles as novel allosteric inhibitors of MALT1 protease.,  41  [PMID:33775836] [10.1016/j.bmcl.2021.127996]

2. 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