(S)-N-(4-Fluorobutyl)-7-fluoro-5-[1-(2-methoxymethylpyrrolidinyl)sulfonyl]isatin

ID: ALA3359203

Chembl Id: CHEMBL3359203

PubChem CID: 118723331

Max Phase: Preclinical

Molecular Formula: C17H20F2N2O5S

Molecular Weight: 402.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC[C@@H]1CCCN1S(=O)(=O)c1cc(F)c2c(c1)C(=O)C(=O)N2CCCF

Standard InChI:  InChI=1S/C17H20F2N2O5S/c1-26-10-11-4-2-7-21(11)27(24,25)12-8-13-15(14(19)9-12)20(6-3-5-18)17(23)16(13)22/h8-9,11H,2-7,10H2,1H3/t11-/m0/s1

Standard InChI Key:  ACIRQJGPTIFUPJ-NSHDSACASA-N

Alternative Forms

1. Parent:

   

   ALA3359203

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2. Alternative Forms:

   

   ALA3359203

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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: 402.42

Molecular Weight (Monoisotopic): 402.1061

AlogP: 1.51

#Rotatable Bonds: 7

Polar Surface Area: 83.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.69

CX LogD: 0.69

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -1.27

References

1. Limpachayaporn P, Wagner S, Kopka K, Schober O, Schäfers M, Haufe G..  (2014)  Synthesis of 7-halogenated isatin sulfonamides: nonradioactive counterparts of caspase-3/-7 inhibitor-based potential radiopharmaceuticals for molecular imaging of apoptosis.,  57  (22): [PMID:25358116] [10.1021/jm500718e]

Source

Source(1):

• Scientific Literature