N'-(3-(2,3-dimethylphenyl)-4-(2-oxo-2H-chromen-3-yl)thiazol-2(3H)-ylidene)-2-oxo-2H-chromene-3-carbohydrazide

ID: ALA4528864

PubChem CID: 155545052

Max Phase: Preclinical

Molecular Formula: C30H21N3O5S

Molecular Weight: 535.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-n2c(-c3cc4ccccc4oc3=O)cs/c2=N/NC(=O)c2cc3ccccc3oc2=O)c1C

Standard InChI:  InChI=1S/C30H21N3O5S/c1-17-8-7-11-23(18(17)2)33-24(21-14-19-9-3-5-12-25(19)37-28(21)35)16-39-30(33)32-31-27(34)22-15-20-10-4-6-13-26(20)38-29(22)36/h3-16H,1-2H3,(H,31,34)/b32-30+

Standard InChI Key:  URORYONFDKKKDG-NHQGMKOOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4528864

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 535.58

Molecular Weight (Monoisotopic): 535.1202

AlogP: 5.28

#Rotatable Bonds: 4

Polar Surface Area: 106.81

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.89

CX Basic pKa: ┄

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -0.99

References

1. Singh H, Singh JV, Bhagat K, Gulati HK, Sanduja M, Kumar N, Kinarivala N, Sharma S..  (2019)  Rational approaches, design strategies, structure activity relationship and mechanistic insights for therapeutic coumarin hybrids.,  27  (16): [PMID:31255497] [10.1016/j.bmc.2019.06.033]

2. Gonçalves GA, Spillere AR, das Neves GM, Kagami LP, von Poser GL, Canto RFS, Eifler-Lima V..  (2020)  Natural and synthetic coumarins as antileishmanial agents: A review.,  203  [PMID:32668302] [10.1016/j.ejmech.2020.112514]

Source

Source(1):

• Scientific Literature