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

ID: ALA3359202

Chembl Id: CHEMBL3359202

PubChem CID: 118723330

Max Phase: Preclinical

Molecular Formula: C18H23FN2O5S

Molecular Weight: 398.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(F)c21

Standard InChI:  InChI=1S/C18H23FN2O5S/c1-3-4-7-20-16-14(17(22)18(20)23)9-13(10-15(16)19)27(24,25)21-8-5-6-12(21)11-26-2/h9-10,12H,3-8,11H2,1-2H3/t12-/m0/s1

Standard InChI Key:  DOVOIZGMETXBAW-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA3359202

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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: 398.46

Molecular Weight (Monoisotopic): 398.1312

AlogP: 1.95

#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: 1.75

CX LogD: 1.75

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -1.25

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