ID: ALA5268233

Max Phase: Preclinical

Molecular Formula: C31H32N4O8S

Molecular Weight: 620.68

Representations

Canonical SMILES:  NCCOCCOCCOCCOc1ccnc2c(S(=O)(=O)Nc3ccccc3C#Cc3ccc(C(=O)O)nc3)cccc12

Standard InChI:  InChI=1S/C31H32N4O8S/c32-13-15-40-16-17-41-18-19-42-20-21-43-28-12-14-33-30-25(28)5-3-7-29(30)44(38,39)35-26-6-2-1-4-24(26)10-8-23-9-11-27(31(36)37)34-22-23/h1-7,9,11-12,14,22,35H,13,15-21,32H2,(H,36,37)

Standard InChI Key:  DLDAYMJHWIWAKL-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: 620.68

Molecular Weight (Monoisotopic): 620.1941

AlogP: 2.92

#Rotatable Bonds: 16

Polar Surface Area: 172.19

Molecular Species: ZWITTERION

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.79

CX Basic pKa: 9.45

CX LogP: 0.17

CX LogD: -0.41

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.12

Np Likeness Score: -0.97

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