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

ID: ALA5281432

Max Phase: Preclinical

Molecular Formula: C27H26N4O6S2

Molecular Weight: 566.66

Names and Identifiers

Canonical SMILES:  COC(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1

Standard InChI:  InChI=1S/C27H26N4O6S2/c1-37-27(33)29-23(16-19-8-4-2-5-9-19)25(32)31(17-20-12-14-22(15-13-20)30-39(34,35)36)26-28-24(18-38-26)21-10-6-3-7-11-21/h2-15,18,23,30H,16-17H2,1H3,(H,29,33)(H,34,35,36)/t23-/m0/s1

Standard InChI Key:  JGFPNEFTGVMQEB-QHCPKHFHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5281432

   ---

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: 566.66

Molecular Weight (Monoisotopic): 566.1294

AlogP: 4.53

#Rotatable Bonds: 10

Polar Surface Area: 137.93

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -1.72

CX Basic pKa: ┄

CX LogP: 2.89

CX LogD: 2.03

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -1.20

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