ID: ALA4440757

Max Phase: Preclinical

Molecular Formula: C28H36N2O2S

Molecular Weight: 464.68

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1

Standard InChI:  InChI=1S/C28H36N2O2S/c1-3-4-5-8-17-24-20-25-26(30-33(29,31)32)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,30H,2-5,8,17-20H2,1H3,(H2,29,31,32)/t25-,26-,28-/m0/s1

Standard InChI Key:  COQCBADNBTZWQG-NSVAZKTRSA-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: 464.68

Molecular Weight (Monoisotopic): 464.2497

AlogP: 6.09

#Rotatable Bonds: 10

Polar Surface Area: 72.19

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.87

CX Basic pKa:

CX LogP: 5.80

CX LogD: 5.80

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: 0.35

References

1. Mays SG, Flynn AR, Cornelison JL, Okafor CD, Wang H, Wang G, Huang X, Donaldson HN, Millings EJ, Polavarapu R, Moore DD, Calvert JW, Jui NT, Ortlund EA..  (2019)  Development of the First Low Nanomolar Liver Receptor Homolog-1 Agonist through Structure-guided Design.,  62  (24): [PMID:31419141] [10.1021/acs.jmedchem.9b00753]

2. Cornelison JL, Cato ML, Johnson AM, D'Agostino EH, Melchers D, Patel AB, Mays SG, Houtman R, Ortlund EA, Jui NT..  (2020)  Development of a new class of liver receptor homolog-1 (LRH-1) agonists by photoredox conjugate addition.,  30  (16): [PMID:32631515] [10.1016/j.bmcl.2020.127293]

Source

Source(1):

• Scientific Literature