7-(Diethylamino)-2-oxo-N'-[1-(pyridin-3-yl)ethylidene]-2H-chromene-3-carbohydrazide

ID: ALA4761109

PubChem CID: 162659675

Max Phase: Preclinical

Molecular Formula: C21H22N4O3

Molecular Weight: 378.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc2cc(C(=O)N/N=C(/C)c3cccnc3)c(=O)oc2c1

Standard InChI:  InChI=1S/C21H22N4O3/c1-4-25(5-2)17-9-8-15-11-18(21(27)28-19(15)12-17)20(26)24-23-14(3)16-7-6-10-22-13-16/h6-13H,4-5H2,1-3H3,(H,24,26)/b23-14-

Standard InChI Key:  XGCQKURVCVFTNJ-UCQKPKSFSA-N

Molfile:  

 
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   41.5648  -19.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   44.3928  -18.5626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   45.8123  -19.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   46.5253  -20.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.5192  -19.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4761109

   ---

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: 378.43

Molecular Weight (Monoisotopic): 378.1692

AlogP: 3.19

#Rotatable Bonds: 6

Polar Surface Area: 87.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.58

CX Basic pKa: 4.55

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -1.43

References

1. Ji H,Tan Y,Gan N,Zhang J,Li S,Zheng X,Wang Z,Yi W.  (2021)  Synthesis and anticancer activity of new coumarin-3-carboxylic acid derivatives as potential lactatetransportinhibitors.,  29  [PMID:33221062] [10.1016/j.bmc.2020.115870]

Source

Source(1):

• Scientific Literature