ID: ALA3754178

Max Phase: Preclinical

Molecular Formula: C13H16NNaO8

Molecular Weight: 315.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(C(=O)[O-])c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.[Na+]

Standard InChI:  InChI=1S/C13H17NO8.Na/c14-5-1-2-6(12(19)20)7(3-5)21-13-11(18)10(17)9(16)8(4-15)22-13;/h1-3,8-11,13,15-18H,4,14H2,(H,19,20);/q;+1/p-1/t8-,9-,10+,11-,13-;/m1./s1

Standard InChI Key:  MYFXVMGUSLSPKG-MECIJHDASA-M

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: 315.28

Molecular Weight (Monoisotopic): 315.0954

AlogP: -1.85

#Rotatable Bonds: 4

Polar Surface Area: 162.70

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.34

CX Basic pKa: 2.30

CX LogP: -1.77

CX LogD: -4.70

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.35

Np Likeness Score: 1.49

References

1. Li F, Wu G, Zheng H, Wang L, Zhao Z..  (2016)  Synthesis, colon-targeted studies and pharmacological evaluation of an anti-ulcerative colitis drug 4-Aminosalicylic acid-β-O-glucoside.,  108  [PMID:26717200] [10.1016/j.ejmech.2015.12.021]

Source

Source(1):

• Scientific Literature