ID: ALA5194891

Max Phase: Preclinical

Molecular Formula: C35H42ClF3N6O2S

Molecular Weight: 703.28

Representations

Canonical SMILES:  CCN(CC)CCCN(C)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCN(C2CC2)C3)c1

Standard InChI:  InChI=1S/C35H42ClF3N6O2S/c1-4-44(5-2)16-7-15-43(3)21-24-8-6-9-25(18-24)32(46)41-34-31(27-14-17-45(26-11-12-26)22-30(27)48-34)33(47)42-40-20-23-10-13-29(36)28(19-23)35(37,38)39/h6,8-10,13,18-20,26H,4-5,7,11-12,14-17,21-22H2,1-3H3,(H,41,46)(H,42,47)/b40-20+

Standard InChI Key:  IIYCPUHTJALKNS-KPRPFPDJSA-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: 703.28

Molecular Weight (Monoisotopic): 702.2731

AlogP: 7.12

#Rotatable Bonds: 14

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: 10.60

CX Basic pKa: 9.84

CX LogP: 7.07

CX LogD: 4.85

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.14

Np Likeness Score: -1.99

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