(5-Fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl 4-((2-(2-(2-(3,5-dihydroxy-4-(3-(4-hydroxyphenyl)propanoyl)-phenoxy)ethoxy)ethoxy)ethyl)disulfanyl)butanoate

ID: ALA5083074

Chembl Id: CHEMBL5083074

PubChem CID: 166630043

Max Phase: Preclinical

Molecular Formula: C30H35FN2O11S2

Molecular Weight: 682.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCSSCCOCCOCCOc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O)c1)OCn1cc(F)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C30H35FN2O11S2/c31-23-18-33(30(40)32-29(23)39)19-44-27(38)2-1-14-45-46-15-13-42-10-9-41-11-12-43-22-16-25(36)28(26(37)17-22)24(35)8-5-20-3-6-21(34)7-4-20/h3-4,6-7,16-18,34,36-37H,1-2,5,8-15,19H2,(H,32,39,40)

Standard InChI Key:  AULHXDFINRSKCG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5083074

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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

Calculated Properties

Molecular Weight: 682.75

Molecular Weight (Monoisotopic): 682.1666

AlogP: 3.38

#Rotatable Bonds: 21

Polar Surface Area: 186.61

Molecular Species: NEUTRAL

HBA: 14

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.00

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 4.40

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.06

Np Likeness Score: -0.13

References

1. Chang CK, Chiu PF, Yang HY, Juang YP, Lai YH, Lin TS, Hsu LC, Yu LC, Liang PH..  (2021)  Targeting Colorectal Cancer with Conjugates of a Glucose Transporter Inhibitor and 5-Fluorouracil.,  64  (8.0): [PMID:33819035] [10.1021/acs.jmedchem.0c00897]

Source

Source(1):

• Scientific Literature