ID: ALA2326069

Max Phase: Preclinical

Molecular Formula: C38H48O6

Molecular Weight: 600.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C(Cc1ccc(C#CCCCC[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)cc1)C(=O)OCC

Standard InChI:  InChI=1S/C38H48O6/c1-4-43-36(41)32(37(42)44-5-2)22-26-14-12-25(13-15-26)10-8-6-7-9-11-27-23-28-24-29(39)16-17-30(28)31-20-21-38(3)33(35(27)31)18-19-34(38)40/h12-17,24,27,31-35,39-40H,4-7,9,11,18-23H2,1-3H3/t27-,31-,33+,34+,35-,38+/m1/s1

Standard InChI Key:  BMIUOILMANDNSR-LMQSXIAWSA-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: 600.80

Molecular Weight (Monoisotopic): 600.3451

AlogP: 6.73

#Rotatable Bonds: 10

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.32

CX Basic pKa:

CX LogP: 8.24

CX LogD: 8.24

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: 1.30

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