(4-((1-(tert-butoxycarbonyl)-N-phenylpiperidine-4-carboxamido)methyl)phenyl)sulfamic acid

ID: ALA5278722

Chembl Id: CHEMBL5278722

Max Phase: Preclinical

Molecular Formula: C24H31N3O6S

Molecular Weight: 489.59

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1CCC(C(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2ccccc2)CC1

Standard InChI:  InChI=1S/C24H31N3O6S/c1-24(2,3)33-23(29)26-15-13-19(14-16-26)22(28)27(21-7-5-4-6-8-21)17-18-9-11-20(12-10-18)25-34(30,31)32/h4-12,19,25H,13-17H2,1-3H3,(H,30,31,32)

Standard InChI Key:  KCYQGEVDVJVGAR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278722

   ---

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

Calculated Properties

Molecular Weight: 489.59

Molecular Weight (Monoisotopic): 489.1934

AlogP: 4.08

#Rotatable Bonds: 6

Polar Surface Area: 116.25

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.33

CX Basic pKa: ┄

CX LogP: 1.34

CX LogD: 0.30

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.59

Np Likeness Score: -1.41

References

1. Zhang W, Wei Z, Huang G, Xie F, Zheng Z, Li S..  (2020)  Study of triaryl-based sulfamic acid derivatives as HPTPβ inhibitors.,  28  (23.0): [PMID:32992253] [10.1016/j.bmc.2020.115777]

Source

Source(1):

• Scientific Literature