(S)-1-(1-Benzyl-5-methyl-1H-tetrazole)-5-(2-(fluoromethyl)pyrrolidin-1-ylsulfonyl)1H-indole-2,3-dione

ID: ALA3133149

PubChem CID: 76332917

Max Phase: Preclinical

Molecular Formula: C22H21FN6O4S

Molecular Weight: 484.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(=O)N(Cc2nnnn2Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21

Standard InChI:  InChI=1S/C22H21FN6O4S/c23-12-16-7-4-10-29(16)34(32,33)17-8-9-19-18(11-17)21(30)22(31)27(19)14-20-24-25-26-28(20)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,16H,4,7,10,12-14H2/t16-/m0/s1

Standard InChI Key:  YIXFIKCRDGRBDB-INIZCTEOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3133149

   1-[(1-benzyltetrazol-5-yl)methyl]-5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 484.51

Molecular Weight (Monoisotopic): 484.1329

AlogP: 1.57

#Rotatable Bonds: 7

Polar Surface Area: 118.36

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.44

CX LogD: 1.44

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.96

References

1. Krause-Heuer AM, Howell NR, Matesic L, Dhand G, Young EL, Burgess L, Jiang CD, Lengkeek NA, Fookes CJR, Pham TQ, Sobrio F, Greguric I, Fraser BH.  (2013)  A new class of fluorinated 5-pyrrolidinylsulfonyl isatin caspase inhibitors for PET imaging of apoptosis,  4  (2): [10.1039/C2MD20249B]

Source

Source(1):

• Scientific Literature