(S)-2-((4'-chlorobiphenyl-4-yl)methyl)-N-(2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl)thiazole-4-carboxamide

ID: ALA4743815

PubChem CID: 155754551

Max Phase: Preclinical

Molecular Formula: C24H19ClF2N4O2S

Molecular Weight: 500.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(-c3ccc(Cl)cc3)cc2)n1

Standard InChI:  InChI=1S/C24H19ClF2N4O2S/c25-18-7-5-17(6-8-18)16-3-1-15(2-4-16)9-21-30-20(13-34-21)23(33)29-12-22(32)31-14-24(26,27)10-19(31)11-28/h1-8,13,19H,9-10,12,14H2,(H,29,33)/t19-/m0/s1

Standard InChI Key:  PCRACKRCKRHQQW-IBGZPJMESA-N

Molfile:  

 
     RDKit          2D

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    9.2132  -19.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6475  -18.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4616  -21.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969  -20.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2478  -21.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7786  -21.7962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370  -21.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510  -22.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9879  -21.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0460  -24.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800  -24.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672  -25.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192  -26.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862  -25.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953  -25.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112  -27.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461  -27.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344  -28.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870  -28.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537  -28.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616  -27.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767  -29.5328    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
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  6  9  1  1
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 18 21  1  0
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 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 25 28  1  0
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743815

   ---

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: 500.96

Molecular Weight (Monoisotopic): 500.0885

AlogP: 4.54

#Rotatable Bonds: 6

Polar Surface Area: 86.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -1.25

References

1. Jung HJ,Nam EH,Park JY,Ghosh P,Kim IS.  (2021)  Identification of BR102910 as a selective fibroblast activation protein (FAP) inhibitor.,  37  [PMID:33571650] [10.1016/j.bmcl.2021.127846]

Source

Source(1):

• Scientific Literature