ID: ALA48411

Max Phase: Preclinical

Molecular Formula: C27H23N2NaO7S

Molecular Weight: 520.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1C(=O)/C(Cc1cc(OC)c(OC)c(OC)c1)=C(\C(=O)[O-])c1ccc2nsnc2c1.[Na+]

Standard InChI:  InChI=1S/C27H24N2O7S.Na/c1-33-21-8-6-5-7-17(21)25(30)18(11-15-12-22(34-2)26(36-4)23(13-15)35-3)24(27(31)32)16-9-10-19-20(14-16)29-37-28-19;/h5-10,12-14H,11H2,1-4H3,(H,31,32);/q;+1/p-1/b24-18-;

Standard InChI Key:  GPJZMKOGHIRKMC-XWASNXTISA-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: 520.56

Molecular Weight (Monoisotopic): 520.1304

AlogP: 4.69

#Rotatable Bonds: 10

Polar Surface Area: 117.07

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.01

CX Basic pKa:

CX LogP: 4.87

CX LogD: 1.34

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -0.45

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