N-(3-aminocyclohexyl)-4'-((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-ylthio)methyl)biphenyl-4-sulfonamide

ID: ALA5220833

PubChem CID: 168299886

Max Phase: Preclinical

Molecular Formula: C26H30N4O3S2

Molecular Weight: 510.69

Names and Identifiers

Canonical SMILES:  NC1CCCC(NS(=O)(=O)c2ccc(-c3ccc(CSc4nc5c(c(=O)[nH]4)CCC5)cc3)cc2)C1

Standard InChI:  InChI=1S/C26H30N4O3S2/c27-20-3-1-4-21(15-20)30-35(32,33)22-13-11-19(12-14-22)18-9-7-17(8-10-18)16-34-26-28-24-6-2-5-23(24)25(31)29-26/h7-14,20-21,30H,1-6,15-16,27H2,(H,28,29,31)

Standard InChI Key:  MDTVXTHPTRFSHT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5220833

   ---

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: 510.69

Molecular Weight (Monoisotopic): 510.1759

AlogP: 3.77

#Rotatable Bonds: 7

Polar Surface Area: 117.94

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.65

CX Basic pKa: 9.78

CX LogP: 2.94

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.38

References

1. Fuerst R, Choi JY, Knapinska AM, Cameron MD, Ruiz C, Delmas A, Sundrud MS, Fields GB, Roush WR..  (2022)  Development of a putative Zn²⁺-chelating but highly selective MMP-13 inhibitor.,  76  [PMID:36202189] [10.1016/j.bmcl.2022.129014]

Source

Source(1):

• Scientific Literature