ID: ALA5316184

Max Phase: Preclinical

Molecular Formula: C19H22N2O9

Molecular Weight: 422.39

Representations

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

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

Standard InChI Key:  LQYPUZKOEZWGBX-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: -0.66

#Rotatable Bonds: 6

Polar Surface Area: 149.31

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.70

CX Basic pKa:

CX LogP: 0.28

CX LogD: 0.28

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: 1.16

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