1-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-2-methylsulfonyl-3-(2-thienylmethyl)guanidine

ID: ALA5281444

Chembl Id: CHEMBL5281444

Max Phase: Preclinical

Molecular Formula: C23H21Cl2N5O2S2

Molecular Weight: 534.49

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)/N=C(/NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)NCc1cccs1

Standard InChI:  InChI=1S/C23H21Cl2N5O2S2/c1-34(31,32)29-23(27-15-21-3-2-12-33-21)26-14-19-13-22(16-4-6-17(24)7-5-16)30(28-19)20-10-8-18(25)9-11-20/h2-13H,14-15H2,1H3,(H2,26,27,29)

Standard InChI Key:  ABTWQORMGHKZJQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281444

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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

Calculated Properties

Molecular Weight: 534.49

Molecular Weight (Monoisotopic): 533.0514

AlogP: 5.10

#Rotatable Bonds: 7

Polar Surface Area: 88.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.08

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -1.86

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