ID: ALA1327418

Max Phase: Preclinical

Molecular Formula: C29H31N5O5S

Molecular Weight: 561.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)C=O.O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccco2)nc2ccccc12

Standard InChI:  InChI=1S/C26H24N4O4S.C3H7NO/c31-26(21-17-23(24-12-7-15-34-24)29-22-11-4-3-10-20(21)22)28-18-8-6-9-19(16-18)35(32,33)30-25-13-2-1-5-14-27-25;1-4(2)3-5/h3-4,6-12,15-17H,1-2,5,13-14H2,(H,27,30)(H,28,31);3H,1-2H3

Standard InChI Key:  AFESFZWSOGZXGN-UHFFFAOYSA-N

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

Properties

Molecular Weight: 561.66

Molecular Weight (Monoisotopic): 561.2046

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays