ID: ALA2326070

Max Phase: Preclinical

Molecular Formula: C33H37N3O5

Molecular Weight: 555.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCc4cn(-c5cc6ccc(O)cc6oc5=O)nn4)[C@H]3[C@@H]1CC[C@@H]2O

Standard InChI:  InChI=1S/C33H37N3O5/c1-33-13-12-26-25-9-8-23(37)15-21(25)14-20(31(26)27(33)10-11-30(33)39)4-2-3-5-22-18-36(35-34-22)28-16-19-6-7-24(38)17-29(19)41-32(28)40/h6-9,15-18,20,26-27,30-31,37-39H,2-5,10-14H2,1H3/t20-,26-,27+,30+,31-,33+/m1/s1

Standard InChI Key:  YPLWXUBAJNIFDO-UGVMDCGZSA-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: 555.68

Molecular Weight (Monoisotopic): 555.2733

AlogP: 5.64

#Rotatable Bonds: 6

Polar Surface Area: 121.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.17

CX Basic pKa: 0.24

CX LogP: 6.09

CX LogD: 5.66

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: 1.13

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