SID57257604

ID: ALA1717596

Chembl Id: CHEMBL1717596

PubChem CID: 25161778

Max Phase: Preclinical

Molecular Formula: C27H29F2N3O4S

Molecular Weight: 529.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(Cc1ccc(OC(F)F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1

Standard InChI:  InChI=1S/C27H29F2N3O4S/c1-30(19-22-10-12-24(13-11-22)36-27(28)29)26(33)23-8-5-9-25(18-23)37(34,35)32-16-14-31(15-17-32)20-21-6-3-2-4-7-21/h2-13,18,27H,14-17,19-20H2,1H3

Standard InChI Key:  GGIWODNVLZJOOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1717596

   3-(4-benzylpiperazino)sulfonyl-N-[4-(difluoromethoxy)benzyl]-N-methyl-benzamide

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: 529.61

Molecular Weight (Monoisotopic): 529.1847

AlogP: 4.07

#Rotatable Bonds: 9

Polar Surface Area: 70.16

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.01

CX LogP: 4.39

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -2.15

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays