ID: ALA5316187

Max Phase: Preclinical

Molecular Formula: C19H22N2O9

Molecular Weight: 422.39

Representations

Canonical SMILES:  COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)n(C)c2=O)O[C@@H]1CO

Standard InChI:  InChI=1S/C19H22N2O9/c1-9-6-10(23)7-11(28-3)14(9)18(26)30-16-12(8-22)29-17(15(16)25)21-5-4-13(24)20(2)19(21)27/h4-7,12,15-17,22-23,25H,8H2,1-3H3/t12-,15-,16-,17-/m1/s1

Standard InChI Key:  CIJRLBYKDKLPQB-BASLNEPJSA-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: 422.39

Molecular Weight (Monoisotopic): 422.1325

AlogP: -0.95

#Rotatable Bonds: 5

Polar Surface Area: 149.45

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.66

CX Basic pKa:

CX LogP: 0.36

CX LogD: 0.33

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: 1.28

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