ID: ALA4782391

Max Phase: Preclinical

Molecular Formula: C34H41N3O2

Molecular Weight: 523.72

Molecule Type: Unknown

Representations

Canonical SMILES:  CC/C(=C(/c1ccc(NC(=O)C2CCN(C)C2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C34H41N3O2/c1-3-32(26-9-5-4-6-10-26)33(28-13-17-31(18-14-28)39-24-23-37-20-7-8-21-37)27-11-15-30(16-12-27)35-34(38)29-19-22-36(2)25-29/h4-6,9-18,29H,3,7-8,19-25H2,1-2H3,(H,35,38)/b33-32+

Standard InChI Key:  FJBQHGUWSRWRCM-ULIFNZDWSA-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: 523.72

Molecular Weight (Monoisotopic): 523.3199

AlogP: 6.42

#Rotatable Bonds: 10

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: 13.89

CX Basic pKa: 9.36

CX LogP: 6.19

CX LogD: 2.89

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -1.03

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