ID: ALA3236760

Max Phase: Preclinical

Molecular Formula: C17H18O9

Molecular Weight: 366.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]1O[C@H](COC2=CC(=O)c3c(O)cccc3C2=O)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C17H18O9/c1-24-17-16(23)15(22)14(21)11(26-17)6-25-10-5-9(19)12-7(13(10)20)3-2-4-8(12)18/h2-5,11,14-18,21-23H,6H2,1H3/t11-,14-,15+,16-,17+/m1/s1

Standard InChI Key:  FKBLMGDBUJPMMF-UFRBAHOGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 366.32

Molecular Weight (Monoisotopic): 366.0951

AlogP: -0.87

#Rotatable Bonds: 4

Polar Surface Area: 142.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.18

CX Basic pKa:

CX LogP: -0.34

CX LogD: -0.40

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: 2.14

References

1. Pelageev DN, Dyshlovoy SA, Pokhilo ND, Denisenko VA, Borisova KL, Keller-von Amsberg G, Bokemeyer C, Fedorov SN, Honecker F, Anufriev VP..  (2014)  Quinone-carbohydrate nonglucoside conjugates as a new type of cytotoxic agents: synthesis and determination of in vitro activity.,  77  [PMID:24631733] [10.1016/j.ejmech.2014.03.006]

Source

Source(1):

• Scientific Literature