N'-(3-((3,5-dimethylisoxazol-4-yl)methoxy)benzoyl)quinoline-2-carbohydrazide

ID: ALA5189566

PubChem CID: 29857166

Max Phase: Preclinical

Molecular Formula: C23H20N4O4

Molecular Weight: 416.44

Names and Identifiers

Canonical SMILES:  Cc1noc(C)c1COc1cccc(C(=O)NNC(=O)c2ccc3ccccc3n2)c1

Standard InChI:  InChI=1S/C23H20N4O4/c1-14-19(15(2)31-27-14)13-30-18-8-5-7-17(12-18)22(28)25-26-23(29)21-11-10-16-6-3-4-9-20(16)24-21/h3-12H,13H2,1-2H3,(H,25,28)(H,26,29)

Standard InChI Key:  FXHULYSZTRWMRO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -2.4777    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7615   -3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -3.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -4.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -4.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -3.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -3.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -3.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    0.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5189566

   N'-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]quinoline-2-carbohydrazide

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: 416.44

Molecular Weight (Monoisotopic): 416.1485

AlogP: 3.49

#Rotatable Bonds: 5

Polar Surface Area: 106.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.30

CX Basic pKa: 1.65

CX LogP: 2.89

CX LogD: 2.85

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -1.85

References

1. Asberry AM, Cai X, Deng X, Santiago U, Liu S, Sims HS, Liang W, Xu X, Wan J, Jiang W, Camacho CJ, Dai M, Hu CD..  (2022)  Discovery and Biological Characterization of PRMT5:MEP50 Protein-Protein Interaction Inhibitors.,  65  (20.0): [PMID:36206451] [10.1021/acs.jmedchem.2c01000]

2. Asberry AM, Cai X, Deng X, Santiago U, Liu S, Sims HS, Liang W, Xu X, Wan J, Jiang W, Camacho CJ, Dai M, Hu CD..  (2022)  Discovery and Biological Characterization of PRMT5:MEP50 Protein-Protein Interaction Inhibitors.,  65  (20.0): [PMID:36206451] [10.1021/acs.jmedchem.2c01000]

Source

Source(1):

• Scientific Literature