ID: ALA51030

Max Phase: Preclinical

Molecular Formula: C25H19N2NaO4S2

Molecular Weight: 476.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)/C(Cc2ccc(SC)cc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]

Standard InChI:  InChI=1S/C25H20N2O4S2.Na/c1-31-18-8-5-16(6-9-18)24(28)20(13-15-3-10-19(32-2)11-4-15)23(25(29)30)17-7-12-21-22(14-17)27-33-26-21;/h3-12,14H,13H2,1-2H3,(H,29,30);/q;+1/p-1/b23-20-;

Standard InChI Key:  ZVOHIMQGBZNYCM-QTXBERLJSA-M

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: 476.58

Molecular Weight (Monoisotopic): 476.0864

AlogP: 5.39

#Rotatable Bonds: 8

Polar Surface Area: 89.38

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.05

CX Basic pKa:

CX LogP: 5.97

CX LogD: 2.45

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.21

Np Likeness Score: -0.79

References

1. Mederski WW, Dorsch D, Osswald M, Anzali S, Christadler M, Schmitges CJ, Schelling P, Wilm C, Fluck M..  (1998)  Endothelin antagonists: discovery of EMD 122946, a highly potent and orally active ETA selective antagonist.,  8  (13): [PMID:9873432] [10.1016/s0960-894x(98)00301-1]

Source

Source(1):

• Scientific Literature