3-(butylamino)-2-(4-chlorophenyl)-1-(4-(7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one

ID: ALA4762720

PubChem CID: 162660256

Max Phase: Preclinical

Molecular Formula: C27H35ClN6OS

Molecular Weight: 527.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCNCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCN(C)C4)CC1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C27H35ClN6OS/c1-3-4-10-29-16-22(19-5-7-20(28)8-6-19)27(35)34-14-12-33(13-15-34)25-24-21-9-11-32(2)17-23(21)36-26(24)31-18-30-25/h5-8,18,22,29H,3-4,9-17H2,1-2H3

Standard InChI Key:  FJFCGFLREVPRFH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   17.9265  -15.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9265  -15.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3543  -15.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6404  -14.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3543  -15.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6423  -16.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8145  -17.0863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9641  -16.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6316  -17.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1120  -17.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9291  -17.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2633  -16.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7767  -16.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1119  -15.5765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9347  -15.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2662  -14.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7789  -14.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9560  -14.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6205  -14.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1169  -13.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9389  -13.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6289  -12.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9671  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8104  -12.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3271  -12.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5058  -12.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1668  -12.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6596  -13.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4791  -13.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7891  -11.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1230  -11.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2090  -14.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3451  -12.9898    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.9406  -10.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2731  -10.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0907  -10.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  6  1  0
  5  3  1  0
  3  4  1  0
  5  6  2  0
  6  7  1  0
  7  9  1  0
  8  5  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 22 24  1  0
 23 30  1  0
 30 31  1  0
  1 32  1  0
 27 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4762720

   ---

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: 527.14

Molecular Weight (Monoisotopic): 526.2282

AlogP: 4.15

#Rotatable Bonds: 8

Polar Surface Area: 64.60

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.61

CX LogP: 4.53

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -1.67

References

1. Yu M,Zeng M,Pan Z,Wu F,Guo L,He G.  (2020)  Discovery of novel akt1 inhibitor induces autophagy associated death in hepatocellular carcinoma cells.,  189  [PMID:32007668] [10.1016/j.ejmech.2020.112076]

Source

Source(1):

• Scientific Literature