methyl 4-((2-(4-(benzo[d]thiazol-2-yloxy)-2-fluorphenyl)acetamido)methyl)benzoate

ID: ALA4557553

PubChem CID: 155554682

Max Phase: Preclinical

Molecular Formula: C24H19FN2O4S

Molecular Weight: 450.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(CNC(=O)Cc2ccc(Oc3nc4ccccc4s3)cc2F)cc1

Standard InChI:  InChI=1S/C24H19FN2O4S/c1-30-23(29)16-8-6-15(7-9-16)14-26-22(28)12-17-10-11-18(13-19(17)25)31-24-27-20-4-2-3-5-21(20)32-24/h2-11,13H,12,14H2,1H3,(H,26,28)

Standard InChI Key:  MRSGPQKZCLEELG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.0150  -24.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5916  -25.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3061  -25.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2991  -24.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5818  -24.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0242  -25.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0295  -26.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7371  -25.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4552  -25.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0
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  4 23  1  0
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 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557553

   ---

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: 450.49

Molecular Weight (Monoisotopic): 450.1050

AlogP: 4.87

#Rotatable Bonds: 7

Polar Surface Area: 77.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -1.65

References

1. Hiesinger K, Schott A, Kramer JS, Blöcher R, Witt F, Wittmann SK, Steinhilber D, Pogoryelov D, Gerstmeier J, Werz O, Proschak E..  (2020)  Design of Dual Inhibitors of Soluble Epoxide Hydrolase and LTA4 Hydrolase.,  11  (3): [PMID:32184960] [10.1021/acsmedchemlett.9b00330]

Source

Source(1):

• Scientific Literature