ID: ALA4540879

Max Phase: Preclinical

Molecular Formula: C13H13FN4O4

Molecular Weight: 308.27

Molecule Type: Unknown

Representations

Canonical SMILES:  CNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1cccc(F)c1

Standard InChI:  InChI=1S/C13H13FN4O4/c1-15-10-9(12(20)18(22)13(21)17-10)11(19)16-6-7-3-2-4-8(14)5-7/h2-5,15,22H,6H2,1H3,(H,16,19)(H,17,21)

Standard InChI Key:  DYTQBLYPVPFYLG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 308.27

Molecular Weight (Monoisotopic): 308.0921

AlogP: -0.12

#Rotatable Bonds: 4

Polar Surface Area: 116.22

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.37

CX Basic pKa:

CX LogP: -0.06

CX LogD: -1.93

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -1.19

References

1. Wu B, Tang J, Wilson DJ, Huber AD, Casey MC, Ji J, Kankanala J, Xie J, Sarafianos SG, Wang Z..  (2016)  3-Hydroxypyrimidine-2,4-dione-5-N-benzylcarboxamides Potently Inhibit HIV-1 Integrase and RNase H.,  59  (13): [PMID:27283261] [10.1021/acs.jmedchem.6b00040]

Source

Source(1):

• Scientific Literature