4-(4-(3-(2-chlorophenyl)ureido)-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide

ID: ALA4753641

PubChem CID: 155803727

Max Phase: Preclinical

Molecular Formula: C18H16ClN5O3S

Molecular Weight: 417.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cnn(-c2csc(C(=O)NC3COC3)c2)c1)Nc1ccccc1Cl

Standard InChI:  InChI=1S/C18H16ClN5O3S/c19-14-3-1-2-4-15(14)23-18(26)22-11-6-20-24(7-11)13-5-16(28-10-13)17(25)21-12-8-27-9-12/h1-7,10,12H,8-9H2,(H,21,25)(H2,22,23,26)

Standard InChI Key:  FPVKFPPNOMNINZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   44.6357  -23.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3454  -23.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3425  -22.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6339  -22.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0537  -23.8974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   44.6355  -24.7165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.9277  -25.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2201  -24.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.9275  -25.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.5123  -25.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7667  -24.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2198  -25.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.6282  -26.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4275  -25.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2945  -26.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4951  -27.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4096  -27.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1561  -28.1726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   41.7029  -27.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7018  -28.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7017  -29.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9942  -27.8398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9943  -27.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5711  -26.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9934  -25.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.4154  -26.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4753641

   ---

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: 417.88

Molecular Weight (Monoisotopic): 417.0662

AlogP: 3.36

#Rotatable Bonds: 5

Polar Surface Area: 97.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.54

CX Basic pKa: 0.75

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -2.28

References

1. Feng Y,Park H,Bauer L,Ryu JC,Yoon SO.  (2021)  Thiophene-Pyrazolourea Derivatives as Potent, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors.,  12  (1.0): [PMID:33488960] [10.1021/acsmedchemlett.0c00533]

2. Feng Y, Park H, Ryu JC, Yoon SO..  (2021)  N-Aromatic-Substituted Indazole Derivatives as Brain-Penetrant and Orally Bioavailable JNK3 Inhibitors.,  12  (10.0): [PMID:34676036] [10.1021/acsmedchemlett.1c00334]

Source

Source(1):

• Scientific Literature