ID: ALA1729577

Max Phase: Preclinical

Molecular Formula: C22H25NO6S2

Molecular Weight: 463.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C(=O)NCCCCO)c2cc1OC

Standard InChI:  InChI=1S/C22H25NO6S2/c1-28-17-12-16-19(13-18(17)29-2)30-21(20(16)22(25)23-10-4-5-11-24)14-6-8-15(9-7-14)31(3,26)27/h6-9,12-13,24H,4-5,10-11H2,1-3H3,(H,23,25)

Standard InChI Key:  FTSJIFLMLWRMMN-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: 463.58

Molecular Weight (Monoisotopic): 463.1123

AlogP: 3.49

#Rotatable Bonds: 9

Polar Surface Area: 101.93

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.77

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays