(S)-4-(5-((2-chlorophenyl)amino)-1H-indazol-1-yl)-N-(1-(methyl-d3)pyrrolidin-3-yl)thiophene-2-carboxamide

ID: ALA4875508

PubChem CID: 156155627

Max Phase: Preclinical

Molecular Formula: C23H22ClN5OS

Molecular Weight: 451.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  [2H]C([2H])([2H])N1CC[C@H](NC(=O)c2cc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)cs2)C1

Standard InChI:  InChI=1S/C23H22ClN5OS/c1-28-9-8-17(13-28)27-23(30)22-11-18(14-31-22)29-21-7-6-16(10-15(21)12-25-29)26-20-5-3-2-4-19(20)24/h2-7,10-12,14,17,26H,8-9,13H2,1H3,(H,27,30)/t17-/m0/s1/i1D3

Standard InChI Key:  OTFWOWGRYVMGKI-DBHFXHLNSA-N

Molfile:  

 
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M  ISO  3   1   2   3   2  34   2
M  END

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: 451.98

Molecular Weight (Monoisotopic): 451.1234

AlogP: 4.92

#Rotatable Bonds: 5

Polar Surface Area: 62.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.58

CX LogP: 4.08

CX LogD: 3.68

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.94

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