ID: ALA2326071

Max Phase: Preclinical

Molecular Formula: C36H47NO2

Molecular Weight: 525.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCC#Cc4ccc(CN5CCCCC5)cc4)[C@H]3[C@@H]1CC[C@@H]2O

Standard InChI:  InChI=1S/C36H47NO2/c1-36-20-19-32-31-16-15-30(38)24-29(31)23-28(35(32)33(36)17-18-34(36)39)10-6-3-2-5-9-26-11-13-27(14-12-26)25-37-21-7-4-8-22-37/h11-16,24,28,32-35,38-39H,2-4,6-8,10,17-23,25H2,1H3/t28-,32-,33+,34+,35-,36+/m1/s1

Standard InChI Key:  DVBSYBFWHRYTSH-FWUQEANESA-N

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

Properties

Molecular Weight: 525.78

Molecular Weight (Monoisotopic): 525.3607

AlogP: 7.43

#Rotatable Bonds: 6

Polar Surface Area: 43.70

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.34

CX Basic pKa: 8.99

CX LogP: 8.00

CX LogD: 6.59

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: 1.15

References

1. Jiang XR, Wang P, Smith CL, Zhu BT..  (2013)  Synthesis of novel estrogen receptor antagonists using metal-catalyzed coupling reactions and characterization of their biological activity.,  56  (7): [PMID:23448346] [10.1021/jm3013773]

Source

Source(1):

• Scientific Literature