ID: ALA4796723

Max Phase: Preclinical

Molecular Formula: C40H52N4O2

Molecular Weight: 620.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CC/C(=C(/c1ccc(NC(=O)C2CCN(C3CCN(C)CC3)CC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C40H52N4O2/c1-3-38(31-9-5-4-6-10-31)39(33-13-17-37(18-14-33)46-30-29-43-23-7-8-24-43)32-11-15-35(16-12-32)41-40(45)34-19-27-44(28-20-34)36-21-25-42(2)26-22-36/h4-6,9-18,34,36H,3,7-8,19-30H2,1-2H3,(H,41,45)/b39-38+

Standard InChI Key:  NZZXFVRWVDPWLK-YMZYAJTMSA-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: 620.88

Molecular Weight (Monoisotopic): 620.4090

AlogP: 7.28

#Rotatable Bonds: 11

Polar Surface Area: 48.05

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.95

CX Basic pKa: 9.77

CX LogP: 6.51

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.23

Np Likeness Score: -1.02

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