ID: ALA3350410

Max Phase: Preclinical

Molecular Formula: C51H99N7O11

Molecular Weight: 986.39

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.N=C(N)NCCC[C@H](N)C=O

Standard InChI:  InChI=1S/C45H85N3O10.C6H14N4O/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;7-5(4-11)2-1-3-10-6(8)9/h34-37,39-41,45,49,52-53H,5-33H2,1-4H3,(H,46,55)(H,47,56)(H,48,54)(H,50,51);4-5H,1-3,7H2,(H4,8,9,10)/t34?,36-,37+,39-,40-,41+,45+;5-/m00/s1

Standard InChI Key:  MQJWKLGWWAFHGT-RKGAGKNYSA-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: 986.39

Molecular Weight (Monoisotopic): 985.7403

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. 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