ID: ALA281542

Max Phase: Preclinical

Molecular Formula: C42H50N2O6

Molecular Weight: 678.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCCCCCNC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1

Standard InChI:  InChI=1S/C42H50N2O6/c45-25-14-4-13-24-43-28-38-39(47-29-32-15-5-1-6-16-32)40(48-30-33-17-7-2-8-18-33)41(49-31-34-19-9-3-10-20-34)42(50-38)46-26-23-35-27-44-37-22-12-11-21-36(35)37/h1-3,5-12,15-22,27,38-45H,4,13-14,23-26,28-31H2/t38-,39-,40+,41-,42-/m1/s1

Standard InChI Key:  MARVVBZVZJCNTH-QBLDGPCBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 678.87

Molecular Weight (Monoisotopic): 678.3669

AlogP: 6.96

#Rotatable Bonds: 20

Polar Surface Area: 94.20

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.91

CX LogP: 7.58

CX LogD: 5.14

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.08

Np Likeness Score: 0.46

References

1. Hirschmann R, Hynes J, Cichy-Knight MA, van Rijn RD, Sprengeler PA, Spoors PG, Shakespeare WC, Pietranico-Cole S, Barbosa J, Liu J, Yao W, Rohrer S, Smith AB..  (1998)  Modulation of receptor and receptor subtype affinities using diastereomeric and enantiomeric monosaccharide scaffolds as a means to structural and biological diversity. A new route to ether synthesis.,  41  (9): [PMID:9554871] [10.1021/jm9800346]

Source

Source(1):

• Scientific Literature