Glucopiericidinol A1

ID: ALA5287246

Max Phase: Preclinical

Molecular Formula: C31H47NO10

Molecular Weight: 593.71

Names and Identifiers

Canonical SMILES:  C/C=C(\C)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)/C=C(C)/C=C/CC(C)(O)/C=C/c1nc(OC)c(OC)c(O)c1C

Standard InChI:  InChI=1S/C31H47NO10/c1-9-18(3)27(42-30-26(37)25(36)24(35)22(16-33)41-30)19(4)15-17(2)11-10-13-31(6,38)14-12-21-20(5)23(34)28(39-7)29(32-21)40-8/h9-12,14-15,19,22,24-27,30,33,35-38H,13,16H2,1-8H3,(H,32,34)/b11-10+,14-12+,17-15+,18-9+/t19?,22-,24-,25+,26-,27?,30+,31?/m1/s1

Standard InChI Key:  FXKCPQKAYSQRGI-GDXSFRBMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287246

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 593.71

Molecular Weight (Monoisotopic): 593.3200

AlogP: 2.56

#Rotatable Bonds: 13

Polar Surface Area: 171.19

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.95

CX Basic pKa: 3.04

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: 1.88

References

1. Govindarajan M..  (2018)  Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics.,  143  [PMID:29126728] [10.1016/j.ejmech.2017.10.015]

2. Govindarajan M..  (2018)  Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics.,  143  [PMID:29126728] [10.1016/j.ejmech.2017.10.015]

Source

Source(1):

• Scientific Literature