N-{[(4R)-4-cyclopropyl-2,5-dioxoimidazolidin-4-yl]methyl}-2-(3,4-difluorophenyl)-2H-1,2,3-triazole-4-carboxamide

ID: ALA5094941

Chembl Id: CHEMBL5094941

PubChem CID: 156360669

Max Phase: Preclinical

Molecular Formula: C16H14F2N6O3

Molecular Weight: 376.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)[C@](CNC(=O)c2cnn(-c3ccc(F)c(F)c3)n2)(C2CC2)N1

Standard InChI:  InChI=1S/C16H14F2N6O3/c17-10-4-3-9(5-11(10)18)24-20-6-12(23-24)13(25)19-7-16(8-1-2-8)14(26)21-15(27)22-16/h3-6,8H,1-2,7H2,(H,19,25)(H2,21,22,26,27)/t16-/m0/s1

Standard InChI Key:  KYMAEAJXAYIKRK-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA5094941

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 376.32

Molecular Weight (Monoisotopic): 376.1095

AlogP: 0.26

#Rotatable Bonds: 5

Polar Surface Area: 118.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.87

CX Basic pKa:

CX LogP: 0.02

CX LogD: 0.00

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -1.69

References

1.  (2021)  Substituted hydantoinamides as adamts7 antagonists, 

Source

Source(1):

• Patent Bioactivity Data