SID92764854

ID: ALA1714971

Chembl Id: CHEMBL1714971

PubChem CID: 392756

Max Phase: Preclinical

Molecular Formula: C28H26F3N3O4S

Molecular Weight: 408.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(=Cc1ccc(N(C)C)cc1)c1cc(-c3ccccc3)[n+](C)n12.O=S(=O)([O-])C(F)(F)F

Standard InChI:  InChI=1S/C27H26N3O.CHF3O3S/c1-28(2)21-12-10-19(11-13-21)16-23-24-17-22(31-4)14-15-25(24)30-27(23)18-26(29(30)3)20-8-6-5-7-9-20;2-1(3,4)8(5,6)7/h5-18H,1-4H3;(H,5,6,7)/q+1;/p-1

Standard InChI Key:  JEZUKWCZEZNHEA-UHFFFAOYSA-M

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: 408.53

Molecular Weight (Monoisotopic): 408.2070

AlogP: 4.21

#Rotatable Bonds: 4

Polar Surface Area: 20.76

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.68

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -0.51

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays