ID: ALA2074708

Max Phase: Preclinical

Molecular Formula: C27H29N5O5S

Molecular Weight: 535.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc(S(=O)(=O)Nc2nc(-c3ncccn3)nc(OCCO)c2Cc2ccccc2O)cc1

Standard InChI:  InChI=1S/C27H29N5O5S/c1-27(2,3)19-9-11-20(12-10-19)38(35,36)32-23-21(17-18-7-4-5-8-22(18)34)26(37-16-15-33)31-25(30-23)24-28-13-6-14-29-24/h4-14,33-34H,15-17H2,1-3H3,(H,30,31,32)

Standard InChI Key:  QOGJFOURIDFEQJ-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: 535.63

Molecular Weight (Monoisotopic): 535.1889

AlogP: 3.70

#Rotatable Bonds: 9

Polar Surface Area: 147.42

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.43

CX Basic pKa: 0.60

CX LogP: 5.48

CX LogD: 4.72

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -0.98

References

1. Fattinger K, Funk C, Pantze M, Weber C, Reichen J, Stieger B, Meier PJ..  (2001)  The endothelin antagonist bosentan inhibits the canalicular bile salt export pump: a potential mechanism for hepatic adverse reactions.,  69  (1): [PMID:11309550] [10.1067/mcp.2001.114667]

Source

Source(1):

• TP-search Transporter Database