ID: ALA2326073

Max Phase: Preclinical

Molecular Formula: C34H38O2

Molecular Weight: 478.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCC#Cc4ccc5ccccc5c4)[C@H]3[C@@H]1CC[C@@H]2O

Standard InChI:  InChI=1S/C34H38O2/c1-34-19-18-30-29-15-14-28(35)22-27(29)21-26(33(30)31(34)16-17-32(34)36)11-5-3-2-4-8-23-12-13-24-9-6-7-10-25(24)20-23/h6-7,9-10,12-15,20,22,26,30-33,35-36H,2-3,5,11,16-19,21H2,1H3/t26-,30-,31+,32+,33-,34+/m1/s1

Standard InChI Key:  OWWNFHKDBPGHSM-XSPJCTAZSA-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: 478.68

Molecular Weight (Monoisotopic): 478.2872

AlogP: 7.60

#Rotatable Bonds: 4

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.32

CX Basic pKa:

CX LogP: 8.41

CX LogD: 8.41

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: 1.60

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