ID: ALA5198311

Max Phase: Preclinical

Molecular Formula: C24H25ClN2O5

Molecular Weight: 456.93

Representations

Canonical SMILES:  O/N=C/[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C24H25ClN2O5/c25-17-2-1-3-18-20(17)16(10-13-4-6-14(7-5-13)15-8-9-15)12-27(18)24-23(30)22(29)21(28)19(32-24)11-26-31/h1-7,11-12,15,19,21-24,28-31H,8-10H2/b26-11+/t19-,21-,22+,23-,24-/m1/s1

Standard InChI Key:  MWTHDCJZFZZRRO-RPPGHHEOSA-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: 456.93

Molecular Weight (Monoisotopic): 456.1452

AlogP: 3.20

#Rotatable Bonds: 5

Polar Surface Area: 107.44

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.98

CX Basic pKa: 1.25

CX LogP: 3.53

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: 0.25

References

1. Maccari R, Ottanà R..  (2022)  Sodium-Glucose Cotransporter Inhibitors as Antidiabetic Drugs: Current Development and Future Perspectives.,  65  (16.0): [PMID:35924548] [10.1021/acs.jmedchem.2c00867]

Source

Source(1):

• Scientific Literature