ID: ALA52338

Max Phase: Preclinical

Molecular Formula: C28H25N2NaO5S

Molecular Weight: 502.59

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H26N2O5S.Na/c1-28(2,3)35-21-10-5-17(6-11-21)15-22(26(31)18-7-12-20(34-4)13-8-18)25(27(32)33)19-9-14-23-24(16-19)30-36-29-23;/h5-14,16H,15H2,1-4H3,(H,32,33);/q;+1/p-1/b25-22-;

Standard InChI Key:  DXIOGBZFNYYYCJ-SIZUISDESA-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: 502.59

Molecular Weight (Monoisotopic): 502.1562

AlogP: 5.84

#Rotatable Bonds: 8

Polar Surface Area: 98.61

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.99

CX Basic pKa:

CX LogP: 6.24

CX LogD: 2.71

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -0.57

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