ID: ALA3350406

Max Phase: Preclinical

Molecular Formula: C45H84N3NaO10

Molecular Weight: 828.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1O[C@H](C(C)O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)[O-])C(=O)NC.[Na+]

Standard InChI:  InChI=1S/C45H85N3O10.Na/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35(30-28-26-24-22-20-18-16-14-12-10-8-6-2)42(54)48-37(33-57-45-40(53)39(52)41(58-45)34(3)49)44(56)47-36(43(55)46-4)31-32-38(50)51;/h34-37,39-41,45,49,52-53H,5-33H2,1-4H3,(H,46,55)(H,47,56)(H,48,54)(H,50,51);/q;+1/p-1/t34?,36-,37+,39+,40+,41-,45-;/m1./s1

Standard InChI Key:  DHLQJDQJCIYTDL-QYUMTYRRSA-M

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: 828.19

Molecular Weight (Monoisotopic): 827.6235

AlogP: 7.21

#Rotatable Bonds: 38

Polar Surface Area: 203.75

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 3.94

CX Basic pKa:

CX LogP: 8.80

CX LogD: 5.61

Aromatic Rings: 0

Heavy Atoms: 58

QED Weighted: 0.03

Np Likeness Score: 0.60

References

1. Hiramatsu Y, Moriyama H, Kiyoi T, Tsukida T, Inoue Y, Kondo H..  (1998)  Studies on selectin blockers. 6. Discovery of homologous fucose sugar unit necessary for E-selectin binding.,  41  (13): [PMID:9632363] [10.1021/jm9707481]

Source

Source(1):

• Scientific Literature