(S)-4-(5-((2-chlorophenyl)amino)-6-fluoro-1H-indazol-1-yl)-N-(tetrahydrofuran-3-yl)thiophene-2-carboxamide

ID: ALA4874575

PubChem CID: 156155317

Max Phase: Preclinical

Molecular Formula: C22H18ClFN4O2S

Molecular Weight: 456.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@H]1CCOC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1

Standard InChI:  InChI=1S/C22H18ClFN4O2S/c23-16-3-1-2-4-18(16)27-19-7-13-10-25-28(20(13)9-17(19)24)15-8-21(31-12-15)22(29)26-14-5-6-30-11-14/h1-4,7-10,12,14,27H,5-6,11H2,(H,26,29)/t14-/m0/s1

Standard InChI Key:  FSGQLCRNDPQFNY-AWEZNQCLSA-N

Molfile:  

 
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    8.9074  -17.9062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4874575

   ---

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: 456.93

Molecular Weight (Monoisotopic): 456.0823

AlogP: 5.14

#Rotatable Bonds: 5

Polar Surface Area: 68.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.15

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.67

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