ID: ALA5177743

Max Phase: Preclinical

Molecular Formula: C32H42N2O4S

Molecular Weight: 550.77

Representations

Canonical SMILES:  C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)C1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1

Standard InChI:  InChI=1S/C32H42N2O4S/c1-24(25-15-10-7-11-16-25)32-22-21-29(34-39(33,37)38)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(35)36/h7-8,10-13,15-18,28-29,34H,1-6,9,14,19-23H2,(H,35,36)(H2,33,37,38)/t28?,29-,32-/m0/s1

Standard InChI Key:  SLIDCWKPFMEUQP-UHOGFZFASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 550.77

Molecular Weight (Monoisotopic): 550.2865

AlogP: 6.71

#Rotatable Bonds: 15

Polar Surface Area: 109.49

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.95

CX Basic pKa:

CX LogP: 6.25

CX LogD: 3.84

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: 0.39

References

1. Cato ML, Cornelison JL, Spurlin RM, Courouble VV, Patel AB, Flynn AR, Johnson AM, Okafor CD, Frank F, D'Agostino EH, Griffin PR, Jui NT, Ortlund EA..  (2022)  Differential Modulation of Nuclear Receptor LRH-1 through Targeting Buried and Surface Regions of the Binding Pocket.,  65  (9.0): [PMID:35503419] [10.1021/acs.jmedchem.2c00235]

Source

Source(1):

• Scientific Literature