5-(2-(3-chloro-4-fluorophenyl)acetamido)-N,3-dihydroxy-4-(hydroxymethyl)picolinamide

ID: ALA3763201

Chembl Id: CHEMBL3763201

PubChem CID: 127041823

Max Phase: Preclinical

Molecular Formula: C15H13ClFN3O5

Molecular Weight: 369.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(F)c(Cl)c1)Nc1cnc(C(=O)NO)c(O)c1CO

Standard InChI:  InChI=1S/C15H13ClFN3O5/c16-9-3-7(1-2-10(9)17)4-12(22)19-11-5-18-13(15(24)20-25)14(23)8(11)6-21/h1-3,5,21,23,25H,4,6H2,(H,19,22)(H,20,24)

Standard InChI Key:  TZBGXYAFPKLYRN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763201

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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: 369.74

Molecular Weight (Monoisotopic): 369.0528

AlogP: 1.37

#Rotatable Bonds: 5

Polar Surface Area: 131.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.42

CX Basic pKa: 1.20

CX LogP: 1.39

CX LogD: 1.09

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.40

Np Likeness Score: -1.25

References

1. Stranix BR, Wu JJ, Milot G, Beaulieu F, Bouchard JE, Gouveia K, Forte A, Garde S, Wang Z, Mouscadet JF, Delelis O, Xiao Y..  (2016)  Pyridoxine hydroxamic acids as novel HIV-integrase inhibitors.,  26  (4): [PMID:26826732] [10.1016/j.bmcl.2016.01.028]

Source

Source(1):

• Scientific Literature