7-amino-N-(4-chlorobenzyl)-1-(2-(((3-(hydroxymethyl)oxetan-3-yl)methyl)(methyl)amino)-2-oxoethyl)-5-methoxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide

ID: ALA3099827

Chembl Id: CHEMBL3099827

PubChem CID: 71744834

Max Phase: Preclinical

Molecular Formula: C25H28ClN5O6

Molecular Weight: 529.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(N)nc2c1cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)N(C)CC1(CO)COC1

Standard InChI:  InChI=1S/C25H28ClN5O6/c1-30(11-25(12-32)13-37-14-25)21(33)10-31-22-17(19(36-2)8-20(27)29-22)7-18(24(31)35)23(34)28-9-15-3-5-16(26)6-4-15/h3-8,32H,9-14H2,1-2H3,(H2,27,29)(H,28,34)

Standard InChI Key:  MTAYIJKFIPCBHL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3099827

   7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[[3-(hydroxymethyl)oxetan-3-yl]methyl-methyl-amino]-2-oxo-ethyl]-5-methoxy-2-oxo-1,8-naphthyridine-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 529.98

Molecular Weight (Monoisotopic): 529.1728

AlogP: 1.04

#Rotatable Bonds: 9

Polar Surface Area: 149.01

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.40

CX Basic pKa: 6.39

CX LogP: -0.16

CX LogD: -0.17

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -0.96

References

1. Abdel-Magid AF..  (2013)  New inhibitors of cytomegalovirus DNA polymerase.,  4  (12): [PMID:24900616] [10.1021/ml4004099]

2.  (2016)  Cytomegalovirus inhibitor compounds, 

Source

Source(2):

• Scientific Literature
• BindingDB Database