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

ID: ALA4528072

Chembl Id: CHEMBL4528072

PubChem CID: 90276774

Max Phase: Preclinical

Molecular Formula: C17H17IN6O2

Molecular Weight: 464.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)OCc2nnn(Cc3cnc(C)nc3N)c2I)cc1

Standard InChI:  InChI=1S/C17H17IN6O2/c1-10-3-5-12(6-4-10)17(25)26-9-14-15(18)24(23-22-14)8-13-7-20-11(2)21-16(13)19/h3-7H,8-9H2,1-2H3,(H2,19,20,21)

Standard InChI Key:  NBYHDLVFLNPYGQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4528072

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

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: 464.27

Molecular Weight (Monoisotopic): 464.0458

AlogP: 2.28

#Rotatable Bonds: 5

Polar Surface Area: 108.81

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.97

CX LogP: 3.41

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: -1.22

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