SID4246822

ID: ALA1498705

Chembl Id: CHEMBL1498705

PubChem CID: 3241115

Max Phase: Preclinical

Molecular Formula: C22H29FN2O4S

Molecular Weight: 436.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCN1CCCCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1

Standard InChI:  InChI=1S/C22H29FN2O4S/c23-20-9-4-3-8-18(20)16-30(27,28)17-19-10-11-21(29-19)22(26)24-12-7-15-25-13-5-1-2-6-14-25/h3-4,8-11H,1-2,5-7,12-17H2,(H,24,26)

Standard InChI Key:  ZDIMPGUUXPFYAK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1498705

   N-(3-azepan-1-ylpropyl)-5-{[(2-fluorobenzyl)sulfonyl]methyl}-2-furamide

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: 436.55

Molecular Weight (Monoisotopic): 436.1832

AlogP: 3.53

#Rotatable Bonds: 9

Polar Surface Area: 79.62

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.90

CX Basic pKa: 9.55

CX LogP: 2.02

CX LogD: -0.11

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays