ID: ALA4555843

Max Phase: Preclinical

Molecular Formula: C37H57NO15

Molecular Weight: 755.86

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1nc(C/C=C(\C)C/C=C/C(C)=C/[C@@H](C)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)/C(C)=C/CO)c(C)c(O)c1OC

Standard InChI:  InChI=1S/C37H57NO15/c1-18(11-12-23-22(5)26(41)34(48-6)35(38-23)49-7)9-8-10-19(2)15-21(4)33(20(3)13-14-39)53-37-32(47)30(45)28(43)25(52-37)17-50-36-31(46)29(44)27(42)24(16-40)51-36/h8,10-11,13,15,21,24-25,27-33,36-37,39-40,42-47H,9,12,14,16-17H2,1-7H3,(H,38,41)/b10-8+,18-11+,19-15+,20-13+/t21-,24-,25-,27+,28-,29+,30+,31-,32-,33+,36+,37+/m1/s1

Standard InChI Key:  OOBVAHNFGGLUQM-TYQLNRRHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 755.86

Molecular Weight (Monoisotopic): 755.3728

AlogP: 0.08

#Rotatable Bonds: 17

Polar Surface Area: 250.34

Molecular Species: NEUTRAL

HBA: 16

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.86

CX Basic pKa: 2.94

CX LogP: 0.56

CX LogD: 0.56

Aromatic Rings: 1

Heavy Atoms: 53

QED Weighted: 0.08

Np Likeness Score: 1.80

References

1. Zhou X, Liang Z, Li K, Fang W, Tian Y, Luo X, Chen Y, Zhan Z, Zhang T, Liao S, Liu S, Liu Y, Fenical W, Tang L..  (2019)  Exploring the Natural Piericidins as Anti-Renal Cell Carcinoma Agents Targeting Peroxiredoxin 1.,  62  (15): [PMID:31298537] [10.1021/acs.jmedchem.9b00598]

Source

Source(1):

• Scientific Literature