ID: ALA4795040

Max Phase: Preclinical

Molecular Formula: C34H43N3O3

Molecular Weight: 541.74

Molecule Type: Unknown

Representations

Canonical SMILES:  CC/C(=C(/c1ccc(NCCN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C34H43N3O3/c1-2-33(28-6-4-3-5-7-28)34(29-8-12-31(13-9-29)35-16-17-36-18-23-38-24-19-36)30-10-14-32(15-11-30)40-27-22-37-20-25-39-26-21-37/h3-15,35H,2,16-27H2,1H3/b34-33+

Standard InChI Key:  SKJNKIGQWDQUPS-JEIPZWNWSA-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: 541.74

Molecular Weight (Monoisotopic): 541.3304

AlogP: 5.51

#Rotatable Bonds: 12

Polar Surface Area: 46.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.06

CX LogP: 5.41

CX LogD: 5.23

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.31

Np Likeness Score: -0.86

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