ID: ALA64993

Max Phase: Preclinical

Molecular Formula: C23H18FNO7

Molecular Weight: 439.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1OC(Oc2c(O)c3c(c4cccnc24)C(=O)c2ccccc2C3=O)C(F)C(O)C1O

Standard InChI:  InChI=1S/C23H18FNO7/c1-9-17(26)21(30)15(24)23(31-9)32-22-16-12(7-4-8-25-16)13-14(20(22)29)19(28)11-6-3-2-5-10(11)18(13)27/h2-9,15,17,21,23,26,29-30H,1H3

Standard InChI Key:  WPZUNLCLZODAEV-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: 439.39

Molecular Weight (Monoisotopic): 439.1067

AlogP: 1.90

#Rotatable Bonds: 2

Polar Surface Area: 126.18

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.61

CX Basic pKa: 1.56

CX LogP: 2.79

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: 0.97

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