ID: ALA2261361

Max Phase: Preclinical

Molecular Formula: C27H26N2O7S

Molecular Weight: 522.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(CO)ccc12

Standard InChI:  InChI=1S/C27H26N2O7S/c1-16-4-9-25(24(10-16)34-3)37(32,33)28-27(31)26(18-6-8-22-23(12-18)36-15-35-22)20-13-29(2)21-11-17(14-30)5-7-19(20)21/h4-13,26,30H,14-15H2,1-3H3,(H,28,31)/t26-/m0/s1

Standard InChI Key:  PGAMLYVKCIXYNX-SANMLTNESA-N

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: 522.58

Molecular Weight (Monoisotopic): 522.1461

AlogP: 3.35

#Rotatable Bonds: 7

Polar Surface Area: 116.09

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.03

CX Basic pKa:

CX LogP: 3.61

CX LogD: 2.67

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -0.53

References

1. Rawson DJ, Dack KN, Dickinson RP, James K, Long C, Walker D.  (2004)  The Design and Synthesis of a Novel, Orally Active, Selective ETA Antagonist,  13  (3): [10.1007/s00044-004-0021-y]

Source

Source(1):

• Scientific Literature