ID: ALA5198191

Max Phase: Preclinical

Molecular Formula: C33H36ClF3N6O2S

Molecular Weight: 673.21

Representations

Canonical SMILES:  CN1CCCN(Cc2cccc(C(=O)Nc3sc4c(c3C(=O)N/N=C/c3ccc(Cl)c(C(F)(F)F)c3)CCN(C3CC3)C4)c2)CC1

Standard InChI:  InChI=1S/C33H36ClF3N6O2S/c1-41-11-3-12-42(15-14-41)19-22-4-2-5-23(16-22)30(44)39-32-29(25-10-13-43(24-7-8-24)20-28(25)46-32)31(45)40-38-18-21-6-9-27(34)26(17-21)33(35,36)37/h2,4-6,9,16-18,24H,3,7-8,10-15,19-20H2,1H3,(H,39,44)(H,40,45)/b38-18+

Standard InChI Key:  BRZJAJNACODCON-CDLBOOTPSA-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: 673.21

Molecular Weight (Monoisotopic): 672.2261

AlogP: 6.09

#Rotatable Bonds: 8

Polar Surface Area: 80.28

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.50

CX Basic pKa: 8.67

CX LogP: 6.43

CX LogD: 5.21

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.22

Np Likeness Score: -1.96

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