ID: ALA4760524

Max Phase: Preclinical

Molecular Formula: C34H41N3O4

Molecular Weight: 555.72

Molecule Type: Unknown

Representations

Canonical SMILES:  CC/C(=C(/c1ccc(NC(=O)CN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C34H41N3O4/c1-2-32(27-6-4-3-5-7-27)34(29-10-14-31(15-11-29)41-25-20-36-16-21-39-22-17-36)28-8-12-30(13-9-28)35-33(38)26-37-18-23-40-24-19-37/h3-15H,2,16-26H2,1H3,(H,35,38)/b34-32+

Standard InChI Key:  QMAKCCHKFDWZQM-NWBJSICCSA-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: 555.72

Molecular Weight (Monoisotopic): 555.3097

AlogP: 5.04

#Rotatable Bonds: 11

Polar Surface Area: 63.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.43

CX Basic pKa: 6.65

CX LogP: 5.04

CX LogD: 4.97

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -1.13

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