4-(4-(methylamino)-5-(7-((tetrahydrofuran-3-yl)oxy)-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl)cyclohexane-1-carboxylic acid

ID: ALA5277913

Max Phase: Preclinical

Molecular Formula: C25H28N6O4

Molecular Weight: 476.54

Names and Identifiers

Canonical SMILES:  CNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(OC5CCOC5)c4[nH]3)c12

Standard InChI:  InChI=1S/C25H28N6O4/c1-26-23-22-21(18-11-16-3-2-4-19(20(16)29-18)35-17-9-10-34-12-17)30-24(31(22)28-13-27-23)14-5-7-15(8-6-14)25(32)33/h2-4,11,13-15,17,29H,5-10,12H2,1H3,(H,32,33)(H,26,27,28)

Standard InChI Key:  SIMILLAWEZJMPE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -1.0032    0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1447   -3.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5615    2.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    2.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
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 13 18  1  0
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 21 20  1  0
 22 21  1  0
 23 22  1  0
 19 24  1  0
 24 23  1  0
 15 25  1  0
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  2 27  1  0
 22 28  1  0
 28 29  1  0
 28 30  2  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 26  1  0
 27 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5277913

   ---

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: 476.54

Molecular Weight (Monoisotopic): 476.2172

AlogP: 3.84

#Rotatable Bonds: 6

Polar Surface Area: 126.66

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.77

CX Basic pKa: 2.26

CX LogP: 2.77

CX LogD: -0.37

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -0.56

References

1. Chen Y, Zhou X..  (2020)  Research progress of mTOR inhibitors.,  208  [PMID:32966896] [10.1016/j.ejmech.2020.112820]

Source

Source(1):

• Scientific Literature