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

ID: ALA4796275

PubChem CID: 162672584

Max Phase: Preclinical

Molecular Formula: C20H21N3O3S

Molecular Weight: 383.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc2cc(C(=O)N/N=C(/C)c3cccs3)c(=O)oc2c1

Standard InChI:  InChI=1S/C20H21N3O3S/c1-4-23(5-2)15-9-8-14-11-16(20(25)26-17(14)12-15)19(24)22-21-13(3)18-7-6-10-27-18/h6-12H,4-5H2,1-3H3,(H,22,24)/b21-13-

Standard InChI Key:  KGXGENAYBSWIFX-BKUYFWCQSA-N

Molfile:  

 
     RDKit          2D

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   28.3969  -19.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1049  -19.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8146  -19.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8118  -18.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.2272  -18.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5230  -19.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2300  -19.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9387  -19.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9334  -18.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9305  -17.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6426  -18.7070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6889  -19.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9815  -19.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.9802  -21.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2734  -19.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3488  -18.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0580  -18.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7642  -18.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0646  -19.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4052  -20.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6606  -20.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4778  -20.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7274  -19.9964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4796275

   ---

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: 383.47

Molecular Weight (Monoisotopic): 383.1304

AlogP: 3.85

#Rotatable Bonds: 6

Polar Surface Area: 74.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.55

CX Basic pKa: 4.15

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -1.68

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