ID: ALA4742939

Max Phase: Preclinical

Molecular Formula: C34H41N3O3

Molecular Weight: 539.72

Molecule Type: Unknown

Representations

Canonical SMILES:  CC/C(=C(/c1ccc(NC(=O)CN2CCOCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C34H41N3O3/c1-2-32(27-8-4-3-5-9-27)34(29-12-16-31(17-13-29)40-25-22-36-18-6-7-19-36)28-10-14-30(15-11-28)35-33(38)26-37-20-23-39-24-21-37/h3-5,8-17H,2,6-7,18-26H2,1H3,(H,35,38)/b34-32+

Standard InChI Key:  KMGHTTQZILVLHB-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: 539.72

Molecular Weight (Monoisotopic): 539.3148

AlogP: 5.80

#Rotatable Bonds: 11

Polar Surface Area: 54.04

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.43

CX Basic pKa: 8.95

CX LogP: 5.67

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.31

Np Likeness Score: -1.23

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