(1-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-iodo-1H-1,2,3-triazol-4-yl)methyl-4-nitrobenzoate

ID: ALA4551831

Chembl Id: CHEMBL4551831

PubChem CID: 90276778

Max Phase: Preclinical

Molecular Formula: C16H14IN7O4

Molecular Weight: 495.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncc(Cn2nnc(COC(=O)c3ccc([N+](=O)[O-])cc3)c2I)c(N)n1

Standard InChI:  InChI=1S/C16H14IN7O4/c1-9-19-6-11(15(18)20-9)7-23-14(17)13(21-22-23)8-28-16(25)10-2-4-12(5-3-10)24(26)27/h2-6H,7-8H2,1H3,(H2,18,19,20)

Standard InChI Key:  WUGQZWVYAAOEDR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4551831

   [1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl 4-nitrobenzoate

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: 495.24

Molecular Weight (Monoisotopic): 495.0152

AlogP: 1.88

#Rotatable Bonds: 6

Polar Surface Area: 151.95

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.97

CX LogP: 2.87

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.23

Np Likeness Score: -1.41

References

1. Feng J, He H, Zhou Y, Guo X, Liu H, Cai M, Wang F, Feng L, He H..  (2019)  Design, synthesis and biological evaluation of novel inhibitors against cyanobacterial pyruvate dehydrogenase multienzyme complex E1.,  27  (12): [PMID:30692021] [10.1016/j.bmc.2019.01.021]

Source

Source(1):

• Scientific Literature