ID: ALA5275493

Max Phase: Preclinical

Molecular Formula: C46H58N4O3

Molecular Weight: 715.00

Representations

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

Standard InChI:  InChI=1S/C46H58N4O3/c1-35(37-13-17-41(18-14-37)39-9-5-3-6-10-39)21-27-49-29-23-43(24-30-49)47-45(51)33-53-34-46(52)48-44-25-31-50(32-26-44)28-22-36(2)38-15-19-42(20-16-38)40-11-7-4-8-12-40/h3-20,35-36,43-44H,21-34H2,1-2H3,(H,47,51)(H,48,52)/t35-,36-/m1/s1

Standard InChI Key:  WITFOXWVOXRXLF-LQFQNGICSA-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: 715.00

Molecular Weight (Monoisotopic): 714.4509

AlogP: 7.89

#Rotatable Bonds: 16

Polar Surface Area: 73.91

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.53

CX LogP: 6.75

CX LogD: 3.10

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.12

Np Likeness Score: -0.59

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