Methyl ((4-(4-((2-isopropyl-1H-imidazol-1-yl)methyl)phenyl)-2-propylthiazol-5-yl)sulfonyl)carbamate

ID: ALA5194914

PubChem CID: 168285844

Max Phase: Preclinical

Molecular Formula: C21H26N4O4S2

Molecular Weight: 462.60

Names and Identifiers

Canonical SMILES:  CCCc1nc(-c2ccc(Cn3ccnc3C(C)C)cc2)c(S(=O)(=O)NC(=O)OC)s1

Standard InChI:  InChI=1S/C21H26N4O4S2/c1-5-6-17-23-18(20(30-17)31(27,28)24-21(26)29-4)16-9-7-15(8-10-16)13-25-12-11-22-19(25)14(2)3/h7-12,14H,5-6,13H2,1-4H3,(H,24,26)

Standard InChI Key:  CWNRWRBMIQGBIN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.9772    2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    2.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4473   -1.9490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8280   -2.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -1.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -2.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -2.9486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -2.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -2.1702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060   -3.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274   -3.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086   -4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462    0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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 12 11  2  0
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 15 24  1  0
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 27 28  1  0
 28 29  1  0
 30 13  2  0
 10 31  2  0
 31 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5194914

   ---

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: 462.60

Molecular Weight (Monoisotopic): 462.1395

AlogP: 4.18

#Rotatable Bonds: 8

Polar Surface Area: 103.18

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.57

CX Basic pKa: 6.79

CX LogP: 3.00

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.33

References

1. Gopalan G, Palo-Nieto C, Petersen NN, Hallberg M, Larhed M..  (2022)  Angiotensin II AT2 receptor ligands with phenylthiazole scaffolds.,  65  [PMID:35550979] [10.1016/j.bmc.2022.116790]

Source

Source(1):

• Scientific Literature