(+/-)-Endo-5-hexyl-4-phenyl-3a-(1-phenylvinyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl Sulfamate

ID: ALA4461328

Chembl Id: CHEMBL4461328

PubChem CID: 138857911

Max Phase: Preclinical

Molecular Formula: C28H35NO3S

Molecular Weight: 465.66

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H35NO3S/c1-3-4-5-8-17-24-20-25-26(32-33(29,30)31)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20H2,1H3,(H2,29,30,31)/t25-,26-,28-/m0/s1

Standard InChI Key:  TUITYPXKFZGOFR-NSVAZKTRSA-N

Alternative Forms

1. Parent:

   

   ALA4461328

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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

Calculated Properties

Molecular Weight: 465.66

Molecular Weight (Monoisotopic): 465.2338

AlogP: 6.51

#Rotatable Bonds: 10

Polar Surface Area: 69.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.98

CX Basic pKa: ┄

CX LogP: 6.53

CX LogD: 6.53

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: 0.65

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]

Source

Source(1):

• Scientific Literature