ID: ALA2030359

Max Phase: Preclinical

Molecular Formula: C12H18N4O2

Molecular Weight: 250.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1nc(OCC2CCCC2)ncc1C(N)=O

Standard InChI:  InChI=1S/C12H18N4O2/c1-14-11-9(10(13)17)6-15-12(16-11)18-7-8-4-2-3-5-8/h6,8H,2-5,7H2,1H3,(H2,13,17)(H,14,15,16)

Standard InChI Key:  UOCDMTLRODMMPA-UHFFFAOYSA-N

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

Properties

Molecular Weight: 250.30

Molecular Weight (Monoisotopic): 250.1430

AlogP: 1.19

#Rotatable Bonds: 5

Polar Surface Area: 90.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.09

CX Basic pKa: 4.41

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.82

Np Likeness Score: -0.99

References

1. Gu W, Wang T, Maltais F, Ledford B, Kennedy J, Wei Y, Gross CH, Parsons J, Duncan L, Arends SJ, Moody C, Perola E, Green J, Charifson PS..  (2012)  Design, synthesis and biological evaluation of potent NAD+-dependent DNA ligase inhibitors as potential antibacterial agents. Part I: aminoalkoxypyrimidine carboxamides.,  22  (11): [PMID:22560473] [10.1016/j.bmcl.2012.04.037]

Source

Source(1):

• Scientific Literature