N-benzyl-N-(2-{[2-(2-methylpropanamido)-1,3-thiazol-5-yl]formamido}ethyl)-4-(phenylsulfamoyl)benzamide

ID: ALA5169387

Chembl Id: CHEMBL5169387

PubChem CID: 162369728

Max Phase: Preclinical

Molecular Formula: C30H31N5O5S2

Molecular Weight: 605.74

Names and Identifiers

Canonical SMILES:  CC(C)C(=O)Nc1ncc(C(=O)NCCN(Cc2ccccc2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)s1

Standard InChI:  InChI=1S/C30H31N5O5S2/c1-21(2)27(36)33-30-32-19-26(41-30)28(37)31-17-18-35(20-22-9-5-3-6-10-22)29(38)23-13-15-25(16-14-23)42(39,40)34-24-11-7-4-8-12-24/h3-16,19,21,34H,17-18,20H2,1-2H3,(H,31,37)(H,32,33,36)

Standard InChI Key:  YVPYJSSYGACUSE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5169387

   ---

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: 605.74

Molecular Weight (Monoisotopic): 605.1767

AlogP: 4.61

#Rotatable Bonds: 12

Polar Surface Area: 137.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.42

CX Basic pKa: ┄

CX LogP: 4.32

CX LogD: 4.02

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: -1.94

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]

2. Collins R, Lee H, Jones DH, Elkins JM, Gillespie JA, Thomas C, Baldwin AG, Jones K, Waters L, Paine M, Atack JR, Ward SE, Grubisha O, Foley DW..  (2022)  Comparative Analysis of Small-Molecule LIMK1/2 Inhibitors: Chemical Synthesis, Biochemistry, and Cellular Activity.,  65  (20.0): [PMID:36205722] [10.1021/acs.jmedchem.2c00751]

Source

Source(1):

• Scientific Literature