ID: ALA5094676

Max Phase: Preclinical

Molecular Formula: C10H19NO8

Molecular Weight: 281.26

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCOCCO[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C10H19NO8/c11-1-2-17-3-4-18-10-7(14)5(12)6(13)8(19-10)9(15)16/h5-8,10,12-14H,1-4,11H2,(H,15,16)/t5-,6-,7+,8+,10+/m0/s1

Standard InChI Key:  ROMZLOIIWBBLQF-JAFYTLJUSA-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: 281.26

Molecular Weight (Monoisotopic): 281.1111

AlogP: -3.13

#Rotatable Bonds: 7

Polar Surface Area: 151.70

Molecular Species: ZWITTERION

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.34

CX Basic pKa: 9.45

CX LogP: -5.08

CX LogD: -5.08

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.30

Np Likeness Score: 1.48

References

1. Shanthamurthy CD, Leviatan Ben-Arye S, Kumar NV, Yehuda S, Amon R, Woods RJ, Padler-Karavani V, Kikkeri R..  (2021)  Heparan Sulfate Mimetics Differentially Affect Homologous Chemokines and Attenuate Cancer Development.,  64  (6.0): [PMID:33683903] [10.1021/acs.jmedchem.0c01800]

Source

Source(1):

• Scientific Literature