ID: ALA5188634

Max Phase: Preclinical

Molecular Formula: C34H41ClF3N5O3S

Molecular Weight: 692.25

Representations

Canonical SMILES:  CCN(CC)CCCN(C)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCC(C)(O)C3)c1

Standard InChI:  InChI=1S/C34H41ClF3N5O3S/c1-5-43(6-2)16-8-15-42(4)21-23-9-7-10-24(17-23)30(44)40-32-29(25-13-14-33(3,46)19-28(25)47-32)31(45)41-39-20-22-11-12-27(35)26(18-22)34(36,37)38/h7,9-12,17-18,20,46H,5-6,8,13-16,19,21H2,1-4H3,(H,40,44)(H,41,45)/b39-20+

Standard InChI Key:  CQFKXSWDCWCFOB-JOXMEQDKSA-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: 692.25

Molecular Weight (Monoisotopic): 691.2571

AlogP: 6.84

#Rotatable Bonds: 13

Polar Surface Area: 97.27

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.76

CX Basic pKa: 9.88

CX LogP: 7.00

CX LogD: 4.80

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.13

Np Likeness Score: -1.63

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