ID: ALA5192802

Max Phase: Preclinical

Molecular Formula: C32H35ClF3N3O6S

Molecular Weight: 682.16

Representations

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

Standard InChI:  InChI=1S/C32H35ClF3N3O6S/c1-31(2)9-8-23-26(18-31)46-30(27(23)29(42)39-37-19-20-6-7-25(33)24(16-20)32(34,35)36)38-28(41)21-4-3-5-22(17-21)45-15-14-44-13-12-43-11-10-40/h3-7,16-17,19,40H,8-15,18H2,1-2H3,(H,38,41)(H,39,42)/b37-19+

Standard InChI Key:  CXRMYUPSXYZQSC-SAEPALGJSA-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: 682.16

Molecular Weight (Monoisotopic): 681.1887

AlogP: 6.36

#Rotatable Bonds: 14

Polar Surface Area: 118.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.74

CX Basic pKa: 0.69

CX LogP: 7.36

CX LogD: 7.36

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.10

Np Likeness Score: -1.38

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