ID: ALA5316183

Max Phase: Preclinical

Molecular Formula: C20H22N2O10

Molecular Weight: 450.40

Representations

Canonical SMILES:  COc1cc(C)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(O)c1

Standard InChI:  InChI=1S/C20H22N2O10/c1-9-6-11(29-3)7-12(25)15(9)19(27)32-16-13(8-23)31-18(17(16)30-10(2)24)22-5-4-14(26)21-20(22)28/h4-7,13,16-18,23,25H,8H2,1-3H3,(H,21,26,28)/t13-,16-,17-,18-/m1/s1

Standard InChI Key:  HAQMHDBEEOMBGX-BNEJOLLZSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 450.40

Molecular Weight (Monoisotopic): 450.1274

AlogP: -0.39

#Rotatable Bonds: 6

Polar Surface Area: 166.38

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.43

CX Basic pKa:

CX LogP: 1.22

CX LogD: 1.22

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: 1.32

References

1. Jiao P, Mudur SV, Gloer JB, Wicklow DT..  (2007)  Kipukasins, nucleoside derivatives from Aspergillus versicolor.,  70  (8): [PMID:17608440] [10.1021/np070241l]

Source

Source(1):

• Scientific Literature