(S)-(4-((2-((methoxycarbonyl)amino)-3-phenyl-N-(4-(thiophen-2-yl)thiazol-2-yl)propanamido)methyl)phenyl)sulfamic acid

ID: ALA5280845

Max Phase: Preclinical

Molecular Formula: C25H24N4O6S3

Molecular Weight: 572.69

Names and Identifiers

Canonical SMILES:  COC(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2cccs2)cs1

Standard InChI:  InChI=1S/C25H24N4O6S3/c1-35-25(31)27-20(14-17-6-3-2-4-7-17)23(30)29(24-26-21(16-37-24)22-8-5-13-36-22)15-18-9-11-19(12-10-18)28-38(32,33)34/h2-13,16,20,28H,14-15H2,1H3,(H,27,31)(H,32,33,34)/t20-/m0/s1

Standard InChI Key:  YFXBEQFXOJAPBF-FQEVSTJZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5280845

   ---

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: 572.69

Molecular Weight (Monoisotopic): 572.0858

AlogP: 4.59

#Rotatable Bonds: 10

Polar Surface Area: 137.93

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -1.87

CX Basic pKa: ┄

CX LogP: 2.64

CX LogD: 1.81

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -1.46

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