ID: ALA2326074

Max Phase: Preclinical

Molecular Formula: C33H37NO3

Molecular Weight: 495.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCC#Cc4ccc(-c5ccno5)cc4)[C@H]3[C@@H]1CC[C@@H]2O

Standard InChI:  InChI=1S/C33H37NO3/c1-33-18-16-28-27-13-12-26(35)21-25(27)20-24(32(28)29(33)14-15-31(33)36)7-5-3-2-4-6-22-8-10-23(11-9-22)30-17-19-34-37-30/h8-13,17,19,21,24,28-29,31-32,35-36H,2-3,5,7,14-16,18,20H2,1H3/t24-,28-,29+,31+,32-,33+/m1/s1

Standard InChI Key:  BTKBDYIATAATDW-SSRAHALTSA-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: 495.66

Molecular Weight (Monoisotopic): 495.2773

AlogP: 7.10

#Rotatable Bonds: 5

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.32

CX Basic pKa: 0.31

CX LogP: 7.35

CX LogD: 7.35

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: 1.28

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