ID: ALA4759496

Max Phase: Preclinical

Molecular Formula: C24H21ClN3NaO5S

Molecular Weight: 499.98

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)[N-]C(=O)c2cc3c(Nc4cccc(OC)c4)ccc(Cl)c3n2C)cc1.[Na+]

Standard InChI:  InChI=1S/C24H22ClN3O5S.Na/c1-28-22(24(29)27-34(30,31)18-9-7-16(32-2)8-10-18)14-19-21(12-11-20(25)23(19)28)26-15-5-4-6-17(13-15)33-3;/h4-14H,1-3H3,(H2,26,27,29);/q;+1/p-1

Standard InChI Key:  WAKHFOPCGSSCQD-UHFFFAOYSA-M

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

Properties

Molecular Weight: 499.98

Molecular Weight (Monoisotopic): 499.0969

AlogP: 4.71

#Rotatable Bonds: 7

Polar Surface Area: 98.66

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.10

CX Basic pKa:

CX LogP: 4.39

CX LogD: 3.45

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.30

References

1. Zhou J,Bie J,Wang X,Liu Q,Li R,Chen H,Hu J,Cao H,Ji W,Li Y,Liu S,Shen Z,Xu B.  (2020)  Discovery of N-Arylsulfonyl-Indole-2-Carboxamide Derivatives as Potent, Selective, and Orally Bioavailable Fructose-1,6-Bisphosphatase Inhibitors-Design, Synthesis, In Vivo Glucose Lowering Effects, and X-ray Crystal Complex Analysis.,  63  (18): [PMID:32820629] [10.1021/acs.jmedchem.0c00726]

Source

Source(1):

• Scientific Literature