ID: ALA2326075

Max Phase: Preclinical

Molecular Formula: C39H52N2O4

Molecular Weight: 612.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N1CCN(c2ccc(C#CCCCC[C@@H]3Cc4cc(O)ccc4[C@H]4CC[C@]5(C)[C@@H](O)CC[C@H]5[C@H]34)cc2)CC1

Standard InChI:  InChI=1S/C39H52N2O4/c1-38(2,3)45-37(44)41-23-21-40(22-24-41)30-13-11-27(12-14-30)9-7-5-6-8-10-28-25-29-26-31(42)15-16-32(29)33-19-20-39(4)34(36(28)33)17-18-35(39)43/h11-16,26,28,33-36,42-43H,5-6,8,10,17-25H2,1-4H3/t28-,33-,34+,35+,36-,39+/m1/s1

Standard InChI Key:  ASVAJAKZUJMJRU-IKFDYBCKSA-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: 612.86

Molecular Weight (Monoisotopic): 612.3927

AlogP: 7.50

#Rotatable Bonds: 5

Polar Surface Area: 73.24

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.32

CX Basic pKa: 3.27

CX LogP: 8.27

CX LogD: 8.27

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.27

Np Likeness Score: 0.75

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