ID: ALA3215517

Max Phase: Preclinical

Molecular Formula: C47H88N2O10S

Molecular Weight: 873.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CN1CCCS[C@@H](CCC(=O)O)C(=O)N[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1=O

Standard InChI:  InChI=1S/C47H88N2O10S/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-37(29-26-24-22-20-18-16-14-12-10-8-6-4-2)34-49-32-27-33-60-40(30-31-41(51)52)45(56)48-38(46(49)57)36-58-47-44(55)43(54)42(53)39(35-50)59-47/h37-40,42-44,47,50,53-55H,3-36H2,1-2H3,(H,48,56)(H,51,52)/t38-,39-,40+,42-,43-,44+,47+/m1/s1

Standard InChI Key:  RCBSARHVFZVTLU-PRDZVKGWSA-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: 873.29

Molecular Weight (Monoisotopic): 872.6160

AlogP: 8.29

#Rotatable Bonds: 35

Polar Surface Area: 186.09

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 4.03

CX Basic pKa:

CX LogP: 9.48

CX LogD: 6.34

Aromatic Rings: 0

Heavy Atoms: 60

QED Weighted: 0.03

Np Likeness Score: 0.71

References

1. Kurokawa K, Kumihara H, Kondo H..  (2000)  A solid-phase synthesis for beta-turn mimetics of sialyl Lewis X.,  10  (16): [PMID:10969978] [10.1016/s0960-894x(00)00358-9]

Source

Source(1):

• Scientific Literature