methyl 10-(6-amino-3-phenyl-3a-(1-phenylvinyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl)decanoate

ID: ALA4452196

Chembl Id: CHEMBL4452196

PubChem CID: 155522101

Max Phase: Preclinical

Molecular Formula: C33H43NO2

Molecular Weight: 485.71

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H43NO2/c1-25(26-16-11-8-12-17-26)33-23-22-30(34)29(33)24-28(32(33)27-18-13-9-14-19-27)20-10-6-4-3-5-7-15-21-31(35)36-2/h8-9,11-14,16-19,29-30H,1,3-7,10,15,20-24,34H2,2H3/t29-,30-,33-/m0/s1

Standard InChI Key:  UJNJJWSASAHDOB-NGCAANIMSA-N

Alternative Forms

1. Parent:

   

   ALA4452196

   ---

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: 485.71

Molecular Weight (Monoisotopic): 485.3294

AlogP: 7.96

#Rotatable Bonds: 13

Polar Surface Area: 52.32

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.45

CX LogP: 7.54

CX LogD: 4.80

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: 0.65

References

1. D'Agostino EH, Flynn AR, Cornelison JL, Mays SG, Patel A, Jui NT, Ortlund EA..  (2020)  Development of a Versatile and Sensitive Direct Ligand Binding Assay for Human NR5A Nuclear Receptors.,  11  (3): [PMID:32184971] [10.1021/acsmedchemlett.9b00442]

Source

Source(1):

• Scientific Literature