ID: ALA262000

Max Phase: Preclinical

Molecular Formula: C26H19N2NaO5S

Molecular Weight: 472.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)/C(Cc2ccc3c(c2)CCO3)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]

Standard InChI:  InChI=1S/C26H20N2O5S.Na/c1-32-19-6-3-16(4-7-19)25(29)20(13-15-2-9-23-17(12-15)10-11-33-23)24(26(30)31)18-5-8-21-22(14-18)28-34-27-21;/h2-9,12,14H,10-11,13H2,1H3,(H,30,31);/q;+1/p-1/b24-20-;

Standard InChI Key:  HVDDUZNHFFRGEM-RKEQJQHUSA-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: 472.52

Molecular Weight (Monoisotopic): 472.1093

AlogP: 4.60

#Rotatable Bonds: 7

Polar Surface Area: 98.61

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.09

CX Basic pKa:

CX LogP: 5.22

CX LogD: 1.70

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -0.56

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