ID: ALA5189512

Max Phase: Preclinical

Molecular Formula: C36H44ClF3N4O5S

Molecular Weight: 737.29

Representations

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

Standard InChI:  InChI=1S/C36H44ClF3N4O5S/c1-5-44(6-2)14-15-47-16-17-48-18-19-49-26-9-7-8-25(21-26)32(45)42-34-31(27-12-13-35(3,4)22-30(27)50-34)33(46)43-41-23-24-10-11-29(37)28(20-24)36(38,39)40/h7-11,20-21,23H,5-6,12-19,22H2,1-4H3,(H,42,45)(H,43,46)/b41-23+

Standard InChI Key:  NQVSGLKVJCCGCR-WSBIKYRQSA-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: 737.29

Molecular Weight (Monoisotopic): 736.2673

AlogP: 7.71

#Rotatable Bonds: 17

Polar Surface Area: 101.49

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.76

CX Basic pKa: 9.39

CX LogP: 8.62

CX LogD: 6.78

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.08

Np Likeness Score: -1.59

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