ID: ALA3215516

Max Phase: Preclinical

Molecular Formula: C45H85N3O11

Molecular Weight: 844.18

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C45H85N3O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-34(29-27-25-23-21-19-17-15-13-11-9-7-5-2)42(55)48-36(44(57)47-35(43(56)46-3)30-31-38(50)51)33-58-45-41(54)40(53)39(52)37(32-49)59-45/h34-37,39-41,45,49,52-54H,4-33H2,1-3H3,(H,46,56)(H,47,57)(H,48,55)(H,50,51)/t35-,36+,37+,39+,40+,41-,45-/m1/s1

Standard InChI Key:  CSCUNDOLFOXROO-RBOAHOGLSA-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: 844.18

Molecular Weight (Monoisotopic): 843.6184

AlogP: 6.18

#Rotatable Bonds: 38

Polar Surface Area: 223.98

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 3.94

CX Basic pKa:

CX LogP: 7.75

CX LogD: 4.56

Aromatic Rings: 0

Heavy Atoms: 59

QED Weighted: 0.03

Np Likeness Score: 0.66

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