ID: ALA2326068

Max Phase: Preclinical

Molecular Formula: C33H41N3O4

Molecular Weight: 543.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCc4cn(CC5COc6ccccc6O5)nn4)[C@H]3[C@@H]1CC[C@@H]2O

Standard InChI:  InChI=1S/C33H41N3O4/c1-33-15-14-27-26-11-10-24(37)17-22(26)16-21(32(27)28(33)12-13-31(33)38)6-2-3-7-23-18-36(35-34-23)19-25-20-39-29-8-4-5-9-30(29)40-25/h4-5,8-11,17-18,21,25,27-28,31-32,37-38H,2-3,6-7,12-16,19-20H2,1H3/t21-,25?,27-,28+,31+,32-,33+/m1/s1

Standard InChI Key:  AWCSWPAAFIXQFA-GWCQTFJGSA-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: 543.71

Molecular Weight (Monoisotopic): 543.3097

AlogP: 5.68

#Rotatable Bonds: 7

Polar Surface Area: 89.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.32

CX Basic pKa: 0.49

CX LogP: 6.24

CX LogD: 6.24

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.37

Np Likeness Score: 0.94

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