ID: ALA5172873

Max Phase: Preclinical

Molecular Formula: C39H50ClF3N4O9S

Molecular Weight: 843.36

Representations

Canonical SMILES:  CC1(C)CCc2c(sc(NC(=O)c3cccc(OCCOCCOCCOC[C@H](O)CN(CCO)CCO)c3)c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)C1

Standard InChI:  InChI=1S/C39H50ClF3N4O9S/c1-38(2)9-8-30-33(22-38)57-37(34(30)36(52)46-44-23-26-6-7-32(40)31(20-26)39(41,42)43)45-35(51)27-4-3-5-29(21-27)56-19-18-54-15-14-53-16-17-55-25-28(50)24-47(10-12-48)11-13-49/h3-7,20-21,23,28,48-50H,8-19,22,24-25H2,1-2H3,(H,45,51)(H,46,52)/b44-23+/t28-/m1/s1

Standard InChI Key:  IWPWZMJECOCJPU-YTSGMCHZSA-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: 843.36

Molecular Weight (Monoisotopic): 842.2939

AlogP: 5.03

#Rotatable Bonds: 23

Polar Surface Area: 171.41

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.74

CX Basic pKa: 8.47

CX LogP: 6.01

CX LogD: 4.91

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.05

Np Likeness Score: -1.37

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