[5-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]-1-naphthyl]2,3-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-sulfonate

ID: ALA5173881

Chembl Id: CHEMBL5173881

PubChem CID: 168271986

Max Phase: Preclinical

Molecular Formula: C37H35N3O8S2

Molecular Weight: 713.83

Names and Identifiers

Canonical SMILES:  O=C(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1cccc2c(OS(=O)(=O)C3CC4OC3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cccc12

Standard InChI:  InChI=1S/C37H35N3O8S2/c41-22-14-10-20(11-15-22)33-29-18-31(36(47-29)34(33)21-12-16-23(42)17-13-21)50(45,46)48-28-7-2-4-24-25(28)5-1-6-26(24)38-32(43)9-3-8-30-35-27(19-49-30)39-37(44)40-35/h1-2,4-7,10-17,27,29-31,35-36,41-42H,3,8-9,18-19H2,(H,38,43)(H2,39,40,44)/t27-,29?,30-,31?,35-,36?/m0/s1

Standard InChI Key:  YRUVMSBNJBCLNG-ZRNNMTHPSA-N

Alternative Forms

1. Parent:

   

   ALA5173881

   ---

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

Calculated Properties

Molecular Weight: 713.83

Molecular Weight (Monoisotopic): 713.1866

AlogP: 5.38

#Rotatable Bonds: 10

Polar Surface Area: 163.29

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.00

CX Basic pKa: ┄

CX LogP: 4.51

CX LogD: 4.50

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: -0.22

References

1. Deng X, Xie B, Li Q, Xiao Y, Hu Z, Deng X, Fang P, Dong C, Zhou HB, Huang J..  (2022)  Discovery of Novel Bicyclic Phenylselenyl-Containing Hybrids: An Orally Bioavailable, Potential, and Multiacting Class of Estrogen Receptor Modulators against Endocrine-Resistant Breast Cancer.,  65  (11.0): [PMID:35611405] [10.1021/acs.jmedchem.2c00525]

Source

Source(1):

• Scientific Literature