ID: ALA405065

Max Phase: Preclinical

Molecular Formula: C29H27F2NO10

Molecular Weight: 587.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1OC(Oc2c3c(c4cccnc4c2OC2OC(C)C(O)C(O)C2F)C(=O)c2ccccc2C3=O)C(F)C(O)C1O

Standard InChI:  InChI=1S/C29H27F2NO10/c1-10-20(33)24(37)17(30)28(39-10)41-26-16-15(22(35)12-6-3-4-7-13(12)23(16)36)14-8-5-9-32-19(14)27(26)42-29-18(31)25(38)21(34)11(2)40-29/h3-11,17-18,20-21,24-25,28-29,33-34,37-38H,1-2H3

Standard InChI Key:  FLWNMZNMVAQUSW-UHFFFAOYSA-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: 587.53

Molecular Weight (Monoisotopic): 587.1603

AlogP: 1.38

#Rotatable Bonds: 4

Polar Surface Area: 164.87

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.26

CX Basic pKa: 1.31

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: 0.63

References

1. Tsuchiya T, Takagi Y, Yamada H..  (2000)  Preparation of 5-(2,6-dideoxy-2-fluoro-alpha-L-talopyranosyloxy)-6-hydroxynap htho[2,3- f]quinoline-7,12-dione (FT-Alz), a new-type, potentially antitumor substance with various biological activities.,  10  (3): [PMID:10698436] [10.1016/s0960-894x(99)00655-1]

Source

Source(1):

• Scientific Literature