(S)-N-((4-(4-fluorophenyl)-2-oxo-2H-chromen-7-yl)methyl)-2-(2-hydroxy-2-(trifluoromethyl)butanoyl)hydrazinecarboxamide

ID: ALA3526875

Chembl Id: CHEMBL3526875

PubChem CID: 118753178

Max Phase: Preclinical

Molecular Formula: C22H19F4N3O5

Molecular Weight: 481.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@](O)(C(=O)NNC(=O)NCc1ccc2c(-c3ccc(F)cc3)cc(=O)oc2c1)C(F)(F)F

Standard InChI:  InChI=1S/C22H19F4N3O5/c1-2-21(33,22(24,25)26)19(31)28-29-20(32)27-11-12-3-8-15-16(10-18(30)34-17(15)9-12)13-4-6-14(23)7-5-13/h3-10,33H,2,11H2,1H3,(H,28,31)(H2,27,29,32)/t21-/m0/s1

Standard InChI Key:  VJVBFZMBABUMRT-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA3526875

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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: 481.40

Molecular Weight (Monoisotopic): 481.1261

AlogP: 3.13

#Rotatable Bonds: 5

Polar Surface Area: 120.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.17

CX Basic pKa:

CX LogP: 2.69

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -0.81

References

1. Maciolek CM, Ma B, Menzel K, Laliberte S, Bateman K, Krolikowski P, Gibson CR..  (2011)  Novel cytochrome P450-mediated ring opening of the 1,3,4-oxadiazole in setileuton, a 5-lipoxygenase inhibitor.,  39  (5): [PMID:21325431] [10.1124/dmd.110.037366]

Source

Source(1):

• Scientific Literature