(S)-2-(4-(1H-pyrazol-1-yl)benzyl)-N-(2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl)thiazole-4-carboxamide

ID: ALA4742308

PubChem CID: 155754952

Max Phase: Preclinical

Molecular Formula: C21H18F2N6O2S

Molecular Weight: 456.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(-n3cccn3)cc2)n1

Standard InChI:  InChI=1S/C21H18F2N6O2S/c22-21(23)9-16(10-24)28(13-21)19(30)11-25-20(31)17-12-32-18(27-17)8-14-2-4-15(5-3-14)29-7-1-6-26-29/h1-7,12,16H,8-9,11,13H2,(H,25,31)/t16-/m0/s1

Standard InChI Key:  NHEGAZXGGOIPDR-INIZCTEOSA-N

Molfile:  

 
     RDKit          2D

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    5.8704   -2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1067   -8.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -8.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827   -7.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -9.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -9.8069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166  -10.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5926   -9.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0
 32 28  1  0
 25 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4742308

   ---

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: 456.48

Molecular Weight (Monoisotopic): 456.1180

AlogP: 2.41

#Rotatable Bonds: 6

Polar Surface Area: 103.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.62

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -1.96

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