N-(1-(4-(1H-Pyrazol-1-yl)phenyl)-2-(hydroxyamino)-2-oxoethyl)-2-fluorobenzamide

ID: ALA3359696

Chembl Id: CHEMBL3359696

PubChem CID: 118723780

Max Phase: Preclinical

Molecular Formula: C18H15FN4O3

Molecular Weight: 354.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccccc1F

Standard InChI:  InChI=1S/C18H15FN4O3/c19-15-5-2-1-4-14(15)17(24)21-16(18(25)22-26)12-6-8-13(9-7-12)23-11-3-10-20-23/h1-11,16,26H,(H,21,24)(H,22,25)

Standard InChI Key:  VLCYMYIBZFAFLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3359696

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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: 354.34

Molecular Weight (Monoisotopic): 354.1128

AlogP: 1.99

#Rotatable Bonds: 5

Polar Surface Area: 96.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.68

CX Basic pKa: 1.61

CX LogP: 1.88

CX LogD: 1.86

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -2.11

References

1. Mistry SN, Drinkwater N, Ruggeri C, Sivaraman KK, Loganathan S, Fletcher S, Drag M, Paiardini A, Avery VM, Scammells PJ, McGowan S..  (2014)  Two-pronged attack: dual inhibition of Plasmodium falciparum M1 and M17 metalloaminopeptidases by a novel series of hydroxamic acid-based inhibitors.,  57  (21): [PMID:25299353] [10.1021/jm501323a]

Source

Source(1):

• Scientific Literature