ID: ALA562504

Max Phase: Preclinical

Molecular Formula: C22H31NO10

Molecular Weight: 469.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C(C(=O)OCC)C(CC(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1

Standard InChI:  InChI=1S/C22H31NO10/c1-3-31-21(29)17(22(30)32-4-2)14(12-6-5-7-23-10-12)8-13(25)9-15-18(26)20(28)19(27)16(11-24)33-15/h5-7,10,14-20,24,26-28H,3-4,8-9,11H2,1-2H3/t14?,15-,16+,18-,19+,20+/m0/s1

Standard InChI Key:  XRIRJMUGHZZJMK-PINDGCKHSA-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: 469.49

Molecular Weight (Monoisotopic): 469.1948

AlogP: -0.90

#Rotatable Bonds: 11

Polar Surface Area: 172.71

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.60

CX Basic pKa: 4.90

CX LogP: -1.25

CX LogD: -1.25

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: 0.46

References

1. Bisht SS, Fatima S, Tamrakar AK, Rahuja N, Jaiswal N, Srivastava AK, Tripathi RP..  (2009)  Synthetic studies in butenonyl C-glycosides: Preparation of polyfunctional alkanonyl glycosides and their enzyme inhibitory activity.,  19  (10): [PMID:19362832] [10.1016/j.bmcl.2009.03.136]

Source

Source(1):

• Scientific Literature