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

ID: ALA4753316

PubChem CID: 155754787

Max Phase: Preclinical

Molecular Formula: C25H19F2N5O2S

Molecular Weight: 491.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(-c2ccc(Cc3nc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)cs3)cc2)cc1

Standard InChI:  InChI=1S/C25H19F2N5O2S/c26-25(27)10-20(12-29)32(15-25)23(33)13-30-24(34)21-14-35-22(31-21)9-16-1-5-18(6-2-16)19-7-3-17(11-28)4-8-19/h1-8,14,20H,9-10,13,15H2,(H,30,34)/t20-/m0/s1

Standard InChI Key:  YEVNJKBZDRFUJQ-FQEVSTJZSA-N

Molfile:  

 
     RDKit          2D

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   39.2821  -10.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  3  0
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4753316

   ---

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: 491.52

Molecular Weight (Monoisotopic): 491.1228

AlogP: 3.76

#Rotatable Bonds: 6

Polar Surface Area: 109.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.56

Np Likeness Score: -1.26

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