1-(4-(4-cyano-5-morpholino-2-(1H-1,2,4-triazol-3-yl)thiophen-3-yl)phenyl)-3-(4-fluorophenyl)urea

ID: ALA4789623

PubChem CID: 151217632

Max Phase: Preclinical

Molecular Formula: C24H20FN7O2S

Molecular Weight: 489.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)Nc2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C24H20FN7O2S/c25-16-3-7-18(8-4-16)30-24(33)29-17-5-1-15(2-6-17)20-19(13-26)23(32-9-11-34-12-10-32)35-21(20)22-27-14-28-31-22/h1-8,14H,9-12H2,(H,27,28,31)(H2,29,30,33)

Standard InChI Key:  NLPAQCHZGISERZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.4566  -21.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646  -21.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2884  -20.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8244  -20.0815    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  4 25  1  0
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 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4789623

   ---

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: 489.54

Molecular Weight (Monoisotopic): 489.1383

AlogP: 4.69

#Rotatable Bonds: 5

Polar Surface Area: 118.96

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.99

CX Basic pKa: 1.21

CX LogP: 4.51

CX LogD: 4.50

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.72

References

1. Liao W,Wang Z,Han Y,Qi Y,Liu J,Xie J,Tian Y,Lei Q,Chen R,Sun M,Tang L,Gong G,Zhao Y.  (2020)  Design, synthesis and biological activity of novel 2,3,4,5-tetra-substituted thiophene derivatives as PI3Kα inhibitors with potent antitumor activity.,  197  [PMID:32375077] [10.1016/j.ejmech.2020.112309]

Source

Source(1):

• Scientific Literature