1-(2,6-dihydroxy-4-(2-(2-(2-mercaptoethoxy)ethoxy)ethoxy)phenyl)-3-(4-hydroxyphenyl)propan-1-one

ID: ALA5077765

Chembl Id: CHEMBL5077765

PubChem CID: 166626795

Max Phase: Preclinical

Molecular Formula: C21H26O7S

Molecular Weight: 422.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccc(O)cc1)c1c(O)cc(OCCOCCOCCS)cc1O

Standard InChI:  InChI=1S/C21H26O7S/c22-16-4-1-15(2-5-16)3-6-18(23)21-19(24)13-17(14-20(21)25)28-10-9-26-7-8-27-11-12-29/h1-2,4-5,13-14,22,24-25,29H,3,6-12H2

Standard InChI Key:  NIINZGIDRSVENB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5077765

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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: 422.50

Molecular Weight (Monoisotopic): 422.1399

AlogP: 2.96

#Rotatable Bonds: 13

Polar Surface Area: 105.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.76

CX Basic pKa: ┄

CX LogP: 4.35

CX LogD: 4.33

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.22

Np Likeness Score: 0.27

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