ID: ALA4761341

Max Phase: Preclinical

Molecular Formula: C35H44N4O2

Molecular Weight: 552.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CC/C(=C(/c1ccc(NC(=O)CN2CCN(C)CC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C35H44N4O2/c1-3-33(28-9-5-4-6-10-28)35(30-13-17-32(18-14-30)41-26-25-38-19-7-8-20-38)29-11-15-31(16-12-29)36-34(40)27-39-23-21-37(2)22-24-39/h4-6,9-18H,3,7-8,19-27H2,1-2H3,(H,36,40)/b35-33+

Standard InChI Key:  SLUWTGSZNMZBGB-LAPDZXRHSA-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: 552.76

Molecular Weight (Monoisotopic): 552.3464

AlogP: 5.72

#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: 13.43

CX Basic pKa: 8.96

CX LogP: 5.73

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.31

Np Likeness Score: -1.15

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