(S)-(4-((2-((methoxycarbonyl)amino)-N,3-diphenylpropanamido)methyl)phenyl)sulfamic acid

ID: ALA5278831

Max Phase: Preclinical

Molecular Formula: C24H25N3O6S

Molecular Weight: 483.55

Names and Identifiers

Canonical SMILES:  COC(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccc(NS(=O)(=O)O)cc1)c1ccccc1

Standard InChI:  InChI=1S/C24H25N3O6S/c1-33-24(29)25-22(16-18-8-4-2-5-9-18)23(28)27(21-10-6-3-7-11-21)17-19-12-14-20(15-13-19)26-34(30,31)32/h2-15,22,26H,16-17H2,1H3,(H,25,29)(H,30,31,32)/t22-/m0/s1

Standard InChI Key:  KTCUAMJSDSJKBN-QFIPXVFZSA-N

Molfile:  

 
     RDKit          2D

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  1 24  1  0
 25 24  2  0
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 27 26  2  0
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 24 29  1  0
  2 30  1  6
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 31 32  2  0
 31 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5278831

   ---

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: 483.55

Molecular Weight (Monoisotopic): 483.1464

AlogP: 3.40

#Rotatable Bonds: 9

Polar Surface Area: 125.04

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.36

CX Basic pKa: ┄

CX LogP: 3.03

CX LogD: 0.65

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -0.92

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