4-oxo-N-(4-(2-oxopyrrolidin-1-yl)benzyl)-4H-chromene-2-carboxamide

ID: ALA5288865

Max Phase: Preclinical

Molecular Formula: C21H18N2O4

Molecular Weight: 362.39

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccc(N2CCCC2=O)cc1)c1cc(=O)c2ccccc2o1

Standard InChI:  InChI=1S/C21H18N2O4/c24-17-12-19(27-18-5-2-1-4-16(17)18)21(26)22-13-14-7-9-15(10-8-14)23-11-3-6-20(23)25/h1-2,4-5,7-10,12H,3,6,11,13H2,(H,22,26)

Standard InChI Key:  REAFJZKIZSICLE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -4.5685   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557   -1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441    0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -1.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4342    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    1.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973   -1.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573   -0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    0.5571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    1.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  1  1  0
  5  4  2  0
  3  6  2  0
  5  6  1  0
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  8  9  2  0
  5 10  1  0
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 20 21  2  0
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 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5288865

   ---

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: 362.39

Molecular Weight (Monoisotopic): 362.1267

AlogP: 2.85

#Rotatable Bonds: 4

Polar Surface Area: 79.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.14

CX Basic pKa: ┄

CX LogP: 1.77

CX LogD: 1.77

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.77

Np Likeness Score: -1.23

References

1. Xu P, Ge R..  (2022)  Roles and drug development of METTL3 (methyltransferase-like 3) in anti-tumor therapy.,  230  [PMID:35063732] [10.1016/j.ejmech.2022.114118]

Source

Source(1):

• Scientific Literature