(4-((1-(tert-butoxycarbonyl)-N-(4-(thiophen-2-yl)thiazol-2-yl)piperidine-4-carboxamido)methyl)phenyl)sulfamic acid

ID: ALA5267672

Max Phase: Preclinical

Molecular Formula: C25H30N4O6S3

Molecular Weight: 578.74

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1CCC(C(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2nc(-c3cccs3)cs2)CC1

Standard InChI:  InChI=1S/C25H30N4O6S3/c1-25(2,3)35-24(31)28-12-10-18(11-13-28)22(30)29(23-26-20(16-37-23)21-5-4-14-36-21)15-17-6-8-19(9-7-17)27-38(32,33)34/h4-9,14,16,18,27H,10-13,15H2,1-3H3,(H,32,33,34)

Standard InChI Key:  TZCXGHRBDVCSQP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 32 38  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5267672

   ---

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: 578.74

Molecular Weight (Monoisotopic): 578.1327

AlogP: 5.27

#Rotatable Bonds: 7

Polar Surface Area: 129.14

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.86

CX Basic pKa: ┄

CX LogP: 2.29

CX LogD: 1.46

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -1.90

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