ID: ALA48881

Max Phase: Preclinical

Molecular Formula: C24H17N2NaO4S

Molecular Weight: 430.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]

Standard InChI:  InChI=1S/C24H18N2O4S.Na/c1-30-18-10-7-16(8-11-18)23(27)19(13-15-5-3-2-4-6-15)22(24(28)29)17-9-12-20-21(14-17)26-31-25-20;/h2-12,14H,13H2,1H3,(H,28,29);/q;+1/p-1/b22-19-;

Standard InChI Key:  XVJHGXGBEFICKN-GXTSIBQPSA-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: 430.49

Molecular Weight (Monoisotopic): 430.0987

AlogP: 4.66

#Rotatable Bonds: 7

Polar Surface Area: 89.38

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.16

CX Basic pKa:

CX LogP: 5.34

CX LogD: 1.82

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -0.60

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