(2R)-10-((7R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-7-yl)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid

ID: ALA214558

Chembl Id: CHEMBL214558

Max Phase: Preclinical

Molecular Formula: C35H45F9O4

Molecular Weight: 700.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]12CCC3c4ccc(O)cc4C[C@@H](CCCCCCCC[C@H](CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)C3C1CCC2=O

Standard InChI:  InChI=1S/C35H45F9O4/c1-31-18-16-26-25-13-12-24(45)20-23(25)19-22(29(26)27(31)14-15-28(31)46)10-7-5-3-2-4-6-9-21(30(47)48)11-8-17-32(36,37)33(38,39)34(40,41)35(42,43)44/h12-13,20-22,26-27,29,45H,2-11,14-19H2,1H3,(H,47,48)/t21-,22-,26?,27?,29?,31+/m1/s1

Standard InChI Key:  SXPDQFMOOOYJJG-SZYNKQJLSA-N

Alternative Forms

1. Parent:

   

   ALA214558

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 700.72

Molecular Weight (Monoisotopic): 700.3174

AlogP: 10.50

#Rotatable Bonds: 16

Polar Surface Area: 74.60

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.88

CX Basic pKa: ┄

CX LogP: 11.24

CX LogD: 7.75

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.13

Np Likeness Score: 1.27

References

1. Lu Y, Liu W..  (2020)  Selective Estrogen Receptor Degraders (SERDs): A Promising Strategy for Estrogen Receptor Positive Endocrine-Resistant Breast Cancer.,  63  (24.0): [PMID:33138369] [10.1021/acs.jmedchem.0c00913]

Source

Source(1):

• Scientific Literature