ID: ALA3351094

Max Phase: Preclinical

Molecular Formula: C45H85N3O10

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@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC

Standard InChI:  InChI=1S/C45H85N3O10/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(33-57-45-41(53)40(52)39(51)34(3)58-45)44(56)47-36(43(55)46-4)31-32-38(49)50/h34-37,39-41,45,51-53H,5-33H2,1-4H3,(H,46,55)(H,47,56)(H,48,54)(H,49,50)/t34-,36+,37+,39+,40-,41-,45-/m0/s1

Standard InChI Key:  AMQIBXWOWKDTLX-KVDXQVJDSA-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: 828.19

Molecular Weight (Monoisotopic): 827.6235

AlogP: 7.21

#Rotatable Bonds: 37

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: 0.64

References

1. Tsukida T, Moriyama H, Kurokawa K, Achiha T, Inoue Y, Kondo H..  (1998)  Studies on selectin blockers. 7. Structure-activity relationships of sialyl Lewis X mimetics based on modified Ser-Glu dipeptides.,  41  (22): [PMID:9784103] [10.1021/jm980267x]

Source

Source(1):

• Scientific Literature