ID: ALA4757636

Max Phase: Preclinical

Molecular Formula: C34H42N4O2

Molecular Weight: 538.74

Molecule Type: Unknown

Representations

Canonical SMILES:  CC/C(=C(/c1ccc(NC(=O)N2CCN(C)CC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C34H42N4O2/c1-3-32(27-9-5-4-6-10-27)33(29-13-17-31(18-14-29)40-26-25-37-19-7-8-20-37)28-11-15-30(16-12-28)35-34(39)38-23-21-36(2)22-24-38/h4-6,9-18H,3,7-8,19-26H2,1-2H3,(H,35,39)/b33-32+

Standard InChI Key:  VGJJWQBNJOMFQE-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: 538.74

Molecular Weight (Monoisotopic): 538.3308

AlogP: 6.31

#Rotatable Bonds: 9

Polar Surface Area: 48.05

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.33

CX Basic pKa: 8.96

CX LogP: 5.96

CX LogD: 4.25

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -1.07

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