ID: ALA3219143

Max Phase: Phase

Molecular Formula: C18H16FN3O3

Molecular Weight: 341.34

Molecule Type: Small molecule

Representations

Synonyms (3): Pf-04776548 | PF-04776548 | PF-4776548
Synonyms from Alternative Forms(3):

Canonical SMILES:  COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3

Standard InChI:  InChI=1S/C18H16FN3O3/c1-25-16-8-12(19)3-2-11(16)10-21-6-4-13-14-5-7-22(24)18(23)17(14)20-9-15(13)21/h2-4,6,8-9,24H,5,7,10H2,1H3

Standard InChI Key:  OYKZKGBMHATGTA-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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 341.34

Molecular Weight (Monoisotopic): 341.1176

AlogP: 2.62

#Rotatable Bonds: 3

Polar Surface Area: 67.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.82

CX Basic pKa: 1.65

CX LogP: 2.28

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -0.78

References

1. Pryde DC, Webster R, Butler SL, Murray EJ, Whitby K, Pickford C, Westby M, Palmer MJ, Bull DJ, Vuong H, Blakemore DC, Stead D, Ashcroft C, Gardner I, Bru C, Cheung W, Roberts IO, Morton J, Bissell RA.  (2013)  Discovery of an HIV integrase inhibitor with an excellent resistance profile,  4  (4): [10.1039/C3MD00014A]

2. Unpublished dataset, 

Source

Source(2):

• Scientific Literature
• Clinical Candidates