ID: ALA4451582

Max Phase: Preclinical

Molecular Formula: C37H45N5O7S

Molecular Weight: 703.86

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)nc1OCCC(=O)Nc1ccccc1C(C)C

Standard InChI:  InChI=1S/C37H45N5O7S/c1-25(2)28-11-7-8-12-29(28)38-32(43)19-22-48-35-33(49-31-14-10-9-13-30(31)46-6)34(39-36(40-35)42-20-23-47-24-21-42)41-50(44,45)27-17-15-26(16-18-27)37(3,4)5/h7-18,25H,19-24H2,1-6H3,(H,38,43)(H,39,40,41)

Standard InChI Key:  MHDALBFWKOEXAK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 703.86

Molecular Weight (Monoisotopic): 703.3040

AlogP: 6.74

#Rotatable Bonds: 13

Polar Surface Area: 141.21

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.81

CX Basic pKa: 4.59

CX LogP: 7.20

CX LogD: 6.55

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.15

Np Likeness Score: -1.38

References

1. Boss C, Bolli MH, Gatfield J..  (2016)  From bosentan (Tracleer®) to macitentan (Opsumit®): The medicinal chemistry perspective.,  26  (15): [PMID:27321813] [10.1016/j.bmcl.2016.06.014]

Source

Source(1):

• Scientific Literature