ID: ALA300201

Max Phase: Preclinical

Molecular Formula: C29H26FN2NaO7S

Molecular Weight: 566.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C/C(C(=O)c2ccc(OC(C)C)c(F)c2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]

Standard InChI:  InChI=1S/C29H27FN2O7S.Na/c1-15(2)39-23-9-7-18(13-20(23)30)27(33)19(10-16-11-24(36-3)28(38-5)25(12-16)37-4)26(29(34)35)17-6-8-21-22(14-17)32-40-31-21;/h6-9,11-15H,10H2,1-5H3,(H,34,35);/q;+1/p-1/b26-19-;

Standard InChI Key:  LBDACUOTTXYRQO-XDUZALLESA-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: 566.61

Molecular Weight (Monoisotopic): 566.1523

AlogP: 5.61

#Rotatable Bonds: 11

Polar Surface Area: 117.07

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.07

CX Basic pKa:

CX LogP: 5.78

CX LogD: 2.26

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -0.71

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