ID: ALA2137746

Max Phase: Preclinical

Molecular Formula: C27H27NO3S

Molecular Weight: 445.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc2sc(-c3ccccc3O)c(-c3ccc(OCCN4CCCCC4)cc3)c2c1

Standard InChI:  InChI=1S/C27H27NO3S/c29-20-10-13-25-23(18-20)26(27(32-25)22-6-2-3-7-24(22)30)19-8-11-21(12-9-19)31-17-16-28-14-4-1-5-15-28/h2-3,6-13,18,29-30H,1,4-5,14-17H2

Standard InChI Key:  RZNIAKRFWKDGNV-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: 445.58

Molecular Weight (Monoisotopic): 445.1712

AlogP: 6.51

#Rotatable Bonds: 6

Polar Surface Area: 52.93

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.20

CX Basic pKa: 8.62

CX LogP: 5.73

CX LogD: 4.82

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -0.59

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays