ID: ALA1596275

Max Phase: Preclinical

Molecular Formula: C22H23NO5S

Molecular Weight: 413.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)C1CC=CCC1C(=O)O

Standard InChI:  InChI=1S/C22H23NO5S/c1-12-8-9-13(2)16(10-12)17-11-29-20(18(17)22(27)28-3)23-19(24)14-6-4-5-7-15(14)21(25)26/h4-5,8-11,14-15H,6-7H2,1-3H3,(H,23,24)(H,25,26)

Standard InChI Key:  JZLQLDFYODLNLD-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: 413.50

Molecular Weight (Monoisotopic): 413.1297

AlogP: 4.42

#Rotatable Bonds: 5

Polar Surface Area: 92.70

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.16

CX Basic pKa:

CX LogP: 5.46

CX LogD: 2.40

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -0.93

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays