ID: ALA4751531

Max Phase: Preclinical

Molecular Formula: C36H45N3O2

Molecular Weight: 551.78

Molecule Type: Unknown

Representations

Canonical SMILES:  CC/C(=C(/c1ccc(NC(=O)CC2CCN(C)CC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C36H45N3O2/c1-3-34(29-9-5-4-6-10-29)36(31-13-17-33(18-14-31)41-26-25-39-21-7-8-22-39)30-11-15-32(16-12-30)37-35(40)27-28-19-23-38(2)24-20-28/h4-6,9-18,28H,3,7-8,19-27H2,1-2H3,(H,37,40)/b36-34+

Standard InChI Key:  WXFBEVAWEMSQCA-JMUUFCRMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 551.78

Molecular Weight (Monoisotopic): 551.3512

AlogP: 7.20

#Rotatable Bonds: 11

Polar Surface Area: 44.81

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.18

CX LogP: 6.67

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.26

Np Likeness Score: -0.94

References

1. Cooper L,Schafer A,Li Y,Cheng H,Medegan Fagla B,Shen Z,Nowar R,Dye K,Anantpadma M,Davey RA,Thatcher GRJ,Rong L,Xiong R.  (2020)  Screening and Reverse-Engineering of Estrogen Receptor Ligands as Potent Pan-Filovirus Inhibitors.,  63  (19.0): [PMID:32886512] [10.1021/acs.jmedchem.0c01001]

Source

Source(1):

• Scientific Literature