ID: ALA4754810

Max Phase: Preclinical

Molecular Formula: C35H43N3O2

Molecular Weight: 537.75

Molecule Type: Unknown

Representations

Canonical SMILES:  CC/C(=C(/c1ccc(NC(=O)C2CCN(C)CC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C35H43N3O2/c1-3-33(27-9-5-4-6-10-27)34(29-13-17-32(18-14-29)40-26-25-38-21-7-8-22-38)28-11-15-31(16-12-28)36-35(39)30-19-23-37(2)24-20-30/h4-6,9-18,30H,3,7-8,19-26H2,1-2H3,(H,36,39)/b34-33+

Standard InChI Key:  QZYZQDMZNKXJSA-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: 537.75

Molecular Weight (Monoisotopic): 537.3355

AlogP: 6.81

#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: 13.95

CX Basic pKa: 9.23

CX LogP: 6.48

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.29

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