4-(5-((2-chlorophenyl)amino)-6-fluoro-1H-indazol-1-yl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide

ID: ALA4879188

PubChem CID: 156165169

Max Phase: Preclinical

Molecular Formula: C20H14ClF3N4OS

Molecular Weight: 450.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCC(F)F)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1

Standard InChI:  InChI=1S/C20H14ClF3N4OS/c21-13-3-1-2-4-15(13)27-16-5-11-8-26-28(17(11)7-14(16)22)12-6-18(30-10-12)20(29)25-9-19(23)24/h1-8,10,19,27H,9H2,(H,25,29)

Standard InChI Key:  JLOWBCPGKBVSGH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   28.2696  -31.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9773  -32.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4337  -31.5723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.9805  -30.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5718  -30.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7726  -30.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9042  -29.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.3619  -29.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.9340  -28.3327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0135  -27.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7573  -27.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.1720  -25.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4251  -26.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3490  -27.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4207  -27.6630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   33.7731  -29.9665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.2696  -30.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5619  -30.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5619  -29.1960    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.8541  -30.4218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4879188

   ---

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: 450.87

Molecular Weight (Monoisotopic): 450.0529

AlogP: 5.62

#Rotatable Bonds: 6

Polar Surface Area: 58.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.15

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -1.96

References

1. 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