(E)-4-(2-(4-benzylnicotinoyl)hydrazinyl)-4-oxobut-2-enoic acid

ID: ALA5173876

Chembl Id: CHEMBL5173876

PubChem CID: 132526004

Max Phase: Preclinical

Molecular Formula: C17H15N3O4

Molecular Weight: 325.32

Names and Identifiers

Canonical SMILES:  O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1ccccc1

Standard InChI:  InChI=1S/C17H15N3O4/c21-15(6-7-16(22)23)19-20-17(24)14-11-18-9-8-13(14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,21)(H,20,24)(H,22,23)/b7-6+

Standard InChI Key:  OYQFTVWCICJGMS-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA5173876

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 325.32

Molecular Weight (Monoisotopic): 325.1063

AlogP: 1.07

#Rotatable Bonds: 5

Polar Surface Area: 108.39

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.69

CX Basic pKa: 4.05

CX LogP: 0.28

CX LogD: -2.08

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -0.80

References

1. Prakash M, Itoh Y, Fujiwara Y, Takahashi Y, Takada Y, Mellini P, Elboray EE, Terao M, Yamashita Y, Yamamoto C, Yamaguchi T, Kotoku M, Kitao Y, Singh R, Roy R, Obika S, Oba M, Wang DO, Suzuki T..  (2021)  Identification of Potent and Selective Inhibitors of Fat Mass Obesity-Associated Protein Using a Fragment-Merging Approach.,  64  (21.0): [PMID:34727689] [10.1021/acs.jmedchem.1c01107]

2. Shishodia S, Demetriades M, Zhang D, Tam NY, Maheswaran P, Clunie-O'Connor C, Tumber A, Leung IKH, Ng YM, Leissing TM, El-Sagheer AH, Salah E, Brown T, Aik WS, McDonough MA, Schofield CJ..  (2021)  Structure-Based Design of Selective Fat Mass and Obesity Associated Protein (FTO) Inhibitors.,  64  (22.0): [PMID:34762429] [10.1021/acs.jmedchem.1c01204]

3. Perry GS, Das M, Woon ECY..  (2021)  Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets.,  64  (23.0): [PMID:34792334] [10.1021/acs.jmedchem.1c01694]

4. Gu J, Xu J, You Q, Guo X..  (2020)  Recent developments of small molecules targeting RNA m⁶A modulators.,  196  [PMID:32330741] [10.1016/j.ejmech.2020.112325]

Source

Source(1):

• Scientific Literature