4-(2-Oxo-1-phenylpyrrolidin-3-yl)oxybenzenecarbohydroxamicAcid

ID: ALA3415448

Chembl Id: CHEMBL3415448

PubChem CID: 118733260

Max Phase: Preclinical

Molecular Formula: C17H16N2O4

Molecular Weight: 312.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NO)c1ccc(OC2CCN(c3ccccc3)C2=O)cc1

Standard InChI:  InChI=1S/C17H16N2O4/c20-16(18-22)12-6-8-14(9-7-12)23-15-10-11-19(17(15)21)13-4-2-1-3-5-13/h1-9,15,22H,10-11H2,(H,18,20)

Standard InChI Key:  WDZIUWZSKDWKAK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3415448

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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: 312.32

Molecular Weight (Monoisotopic): 312.1110

AlogP: 1.99

#Rotatable Bonds: 4

Polar Surface Area: 78.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.21

CX Basic pKa: ┄

CX LogP: 1.54

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -0.77

References

1. Lin X, Chen W, Qiu Z, Guo L, Zhu W, Li W, Wang Z, Zhang W, Zhang Z, Rong Y, Zhang M, Yu L, Zhong S, Zhao R, Wu X, Wong JC, Tang G..  (2015)  Design and synthesis of orally bioavailable aminopyrrolidinone histone deacetylase 6 inhibitors.,  58  (6): [PMID:25734520] [10.1021/jm502011f]

Source

Source(1):

• Scientific Literature