ID: ALA5208550

Max Phase: Preclinical

Molecular Formula: C36H43ClF3N5O5S

Molecular Weight: 750.28

Representations

Canonical SMILES:  CCN(CC)CCOCCOCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCN(C2CC2)C3)c1

Standard InChI:  InChI=1S/C36H43ClF3N5O5S/c1-3-44(4-2)14-15-48-16-17-49-18-19-50-27-7-5-6-25(21-27)33(46)42-35-32(28-12-13-45(26-9-10-26)23-31(28)51-35)34(47)43-41-22-24-8-11-30(37)29(20-24)36(38,39)40/h5-8,11,20-22,26H,3-4,9-10,12-19,23H2,1-2H3,(H,42,46)(H,43,47)/b41-22+

Standard InChI Key:  WFEHZQIVTWERSL-YNPASXIJSA-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: 750.28

Molecular Weight (Monoisotopic): 749.2626

AlogP: 6.71

#Rotatable Bonds: 18

Polar Surface Area: 104.73

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.49

CX Basic pKa: 9.38

CX LogP: 6.99

CX LogD: 5.14

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.08

Np Likeness Score: -1.83

References

1. Maemoto M, Hirata Y, Hosoe S, Ouchi J, Narushima K, Akizawa E, Tsuji Y, Takada H, Yanagisawa A, Shuto S..  (2022)  Discovery of Gut-Restricted Small-Molecule Inhibitors of Intestinal Sodium-Dependent Phosphate Transport Protein 2b (NaPi2b) for the Treatment of Hyperphosphatemia.,  65  (3.0): [PMID:35034442] [10.1021/acs.jmedchem.1c01474]

Source

Source(1):

• Scientific Literature