ID: ALA5271621

Max Phase: Preclinical

Molecular Formula: C64H94N4O11

Molecular Weight: 1095.47

Representations

Canonical SMILES:  C[C@H](CCN1CCC(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC2CCN(CC[C@@H](C)c3ccc(-c4ccccc4)cc3)CC2)CC1)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C64H94N4O11/c1-53(55-13-17-59(18-14-55)57-9-5-3-6-10-57)21-29-67-31-23-61(24-32-67)65-63(69)27-35-71-37-39-73-41-43-75-45-47-77-49-51-79-52-50-78-48-46-76-44-42-74-40-38-72-36-28-64(70)66-62-25-33-68(34-26-62)30-22-54(2)56-15-19-60(20-16-56)58-11-7-4-8-12-58/h3-20,53-54,61-62H,21-52H2,1-2H3,(H,65,69)(H,66,70)/t53-,54-/m1/s1

Standard InChI Key:  JOLOSDPNSYVHND-RDTHBMROSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1095.47

Molecular Weight (Monoisotopic): 1094.6919

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Rossino G, Rui M, Linciano P, Rossi D, Boiocchi M, Peviani M, Poggio E, Curti D, Schepmann D, Wünsch B, González-Avendaño M, Vergara-Jaque A, Caballero J, Collina S..  (2021)  Bitopic Sigma 1 Receptor Modulators to Shed Light on Molecular Mechanisms Underpinning Ligand Binding and Receptor Oligomerization.,  64  (20.0): [PMID:34624193] [10.1021/acs.jmedchem.1c00886]

Source

Source(1):

• Scientific Literature