ID: ALA4797649

Max Phase: Preclinical

Molecular Formula: C41H53N3O7S

Molecular Weight: 731.96

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2sc3cc(OC)ccc3c2Oc2ccc(OCCN3CCC(CCNC(=O)CCCCNC(=O)OC(C)(C)C)CC3)cc2)cc1

Standard InChI:  InChI=1S/C41H53N3O7S/c1-41(2,3)51-40(46)43-22-7-6-8-37(45)42-23-19-29-20-24-44(25-21-29)26-27-49-32-13-15-33(16-14-32)50-38-35-18-17-34(48-5)28-36(35)52-39(38)30-9-11-31(47-4)12-10-30/h9-18,28-29H,6-8,19-27H2,1-5H3,(H,42,45)(H,43,46)

Standard InChI Key:  IZYUSLLGXKPGPK-UHFFFAOYSA-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: 731.96

Molecular Weight (Monoisotopic): 731.3604

AlogP: 8.67

#Rotatable Bonds: 17

Polar Surface Area: 107.59

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.85

CX LogP: 6.93

CX LogD: 5.48

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.10

Np Likeness Score: -0.83

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