N-benzyl-4-(N-phenylsulfamoyl)-N-((1-(pyridin-4-ylmethyl)-1H-1,2,3-triazol-4-yl)methyl)benzamide

ID: ALA5190028

PubChem CID: 168279052

Max Phase: Preclinical

Molecular Formula: C29H26N6O3S

Molecular Weight: 538.63

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccccc1)Cc1cn(Cc2ccncc2)nn1

Standard InChI:  InChI=1S/C29H26N6O3S/c36-29(25-11-13-28(14-12-25)39(37,38)32-26-9-5-2-6-10-26)34(19-23-7-3-1-4-8-23)21-27-22-35(33-31-27)20-24-15-17-30-18-16-24/h1-18,22,32H,19-21H2

Standard InChI Key:  BGLPPRDDOZREKL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5190028

   ---

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: 538.63

Molecular Weight (Monoisotopic): 538.1787

AlogP: 4.36

#Rotatable Bonds: 10

Polar Surface Area: 110.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.63

CX Basic pKa: 5.18

CX LogP: 3.84

CX LogD: 3.67

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -1.93

References

1. Hanke T, Mathea S, Woortman J, Salah E, Berger BT, Tumber A, Kashima R, Hata A, Kuster B, Müller S, Knapp S..  (2022)  Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes.,  65  (19.0): [PMID:36136092] [10.1021/acs.jmedchem.2c01106]

Source

Source(1):

• Scientific Literature