ID: ALA5174328

Max Phase: Preclinical

Molecular Formula: C35H39ClF3N3O8S

Molecular Weight: 754.22

Representations

Canonical SMILES:  CC1(C)CCc2c(sc(NC(=O)c3cccc(OCCOCCOCCOCCC(=O)O)c3)c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)C1

Standard InChI:  InChI=1S/C35H39ClF3N3O8S/c1-34(2)10-8-25-28(20-34)51-33(30(25)32(46)42-40-21-22-6-7-27(36)26(18-22)35(37,38)39)41-31(45)23-4-3-5-24(19-23)50-17-16-49-15-14-48-13-12-47-11-9-29(43)44/h3-7,18-19,21H,8-17,20H2,1-2H3,(H,41,45)(H,42,46)(H,43,44)/b40-21+

Standard InChI Key:  OONPKUDTHOYQAP-VQWGYEAZSA-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: 754.22

Molecular Weight (Monoisotopic): 753.2098

AlogP: 6.85

#Rotatable Bonds: 18

Polar Surface Area: 144.78

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.19

CX Basic pKa: 0.69

CX LogP: 7.72

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.07

Np Likeness Score: -1.30

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