ID: ALA5280923

Max Phase: Preclinical

Molecular Formula: C33H27N3O7S

Molecular Weight: 609.66

Representations

Canonical SMILES:  O=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3c(OCCOCCOc4ccccc4)ccnc23)cn1

Standard InChI:  InChI=1S/C33H27N3O7S/c37-33(38)29-16-14-24(23-35-29)13-15-25-7-4-5-11-28(25)36-44(39,40)31-12-6-10-27-30(17-18-34-32(27)31)43-22-20-41-19-21-42-26-8-2-1-3-9-26/h1-12,14,16-18,23,36H,19-22H2,(H,37,38)

Standard InChI Key:  BGZNUGKGEWEOSK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 609.66

Molecular Weight (Monoisotopic): 609.1570

AlogP: 5.00

#Rotatable Bonds: 12

Polar Surface Area: 136.94

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.04

CX Basic pKa: 1.89

CX LogP: 5.00

CX LogD: 1.12

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: -1.13

References

1. Heinrich T, Sala-Hojman A, Ferretti R, Petersson C, Minguzzi S, Gondela A, Ramaswamy S, Bartosik A, Czauderna F, Crowley L, Wahra P, Schilke H, Böpple P, Dudek Ł, Leś M, Niedziejko P, Olech K, Pawlik H, Włoszczak Ł, Zuchowicz K, Suarez Alvarez JR, Martyka J, Sitek E, Mikulski M, Szczęśniak J, Jäckel S, Krier M, Król M, Wegener A, Gałęzowski M, Nowak M, Becker F, Herhaus C..  (2021)  Discovery of 5-{2-[5-Chloro-2-(5-ethoxyquinoline-8-sulfonamido)phenyl]ethynyl}-4-methoxypyridine-2-carboxylic Acid, a Highly Selective in Vivo Useable Chemical Probe to Dissect MCT4 Biology.,  64  (16.0): [PMID:34382802] [10.1021/acs.jmedchem.1c00448]

Source

Source(1):

• Scientific Literature