ID: ALA2303775

Max Phase: Preclinical

Molecular Formula: C52H88N2O18S

Molecular Weight: 1061.34

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCSCCCN(C(C)=O)[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O

Standard InChI:  InChI=1S/C52H88N2O18S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-39(58)53-28-31-73-30-26-29-54(36(3)57)50-45(65)49(72-51-44(64)43(63)41(61)35(2)68-51)47(38(33-56)69-50)71-52-46(66)48(67-34-40(59)60)42(62)37(32-55)70-52/h35,37-38,41-52,55-56,61-66H,4-14,19-34H2,1-3H3,(H,53,58)(H,59,60)/t35-,37-,38-,41+,42-,43-,44-,45-,46-,47+,48-,49+,50+,51-,52-/m0/s1

Standard InChI Key:  ICMMNBBJDDHDJD-ICAOKRACSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1061.34

Molecular Weight (Monoisotopic): 1060.5753

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. Spevak W, Foxall C, Charych DH, Dasgupta F, Nagy JO..  (1996)  Carbohydrates in an acidic multivalent assembly: nanomolar P-selectin inhibitors.,  39  (5): [PMID:8676335] [10.1021/jm950914+]

Source

Source(1):

• Scientific Literature