ID: ALA5209124

Max Phase: Preclinical

Molecular Formula: C30H30ClF3N4O3S

Molecular Weight: 619.11

Representations

Canonical SMILES:  O=C(Nc1sc2c(c1C(=O)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1)CCCC2)c1cccc(CN2CCC(O)CC2)c1

Standard InChI:  InChI=1S/C30H30ClF3N4O3S/c31-24-9-8-18(15-23(24)30(32,33)34)16-35-37-28(41)26-22-6-1-2-7-25(22)42-29(26)36-27(40)20-5-3-4-19(14-20)17-38-12-10-21(39)11-13-38/h3-5,8-9,14-16,21,39H,1-2,6-7,10-13,17H2,(H,36,40)(H,37,41)/b35-16+

Standard InChI Key:  VLRYGRSTXJOCLP-QNVXDBMFSA-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: 619.11

Molecular Weight (Monoisotopic): 618.1679

AlogP: 6.27

#Rotatable Bonds: 7

Polar Surface Area: 94.03

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.75

CX Basic pKa: 7.65

CX LogP: 6.98

CX LogD: 6.53

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -2.01

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