SID24833560

ID: ALA1602360

PubChem CID: 16196486

Max Phase: Preclinical

Molecular Formula: C28H34N4O4

Molecular Weight: 490.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C28H34N4O4/c1-18(2)16-21(27(35)36-28(3,4)5)31-25(33)23-24(30-17-29-23)26(34)32-22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17-18,21-22H,16H2,1-5H3,(H,29,30)(H,31,33)(H,32,34)/t21-/m0/s1

Standard InChI Key:  KAJHLAFVABKIFU-NRFANRHFSA-N

Molfile:  

     RDKit          2D

 36 38  0  0  1  0  0  0  0  0999 V2000
    2.8657   -1.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -3.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -4.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -0.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -0.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -2.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -2.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -2.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -0.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345   -0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -4.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -4.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    1.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247   -2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -5.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    2.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -4.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -5.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -3.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -5.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -5.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2 12  2  0
  3 18  1  0
  3 24  1  0
  4 18  2  0
  5 11  1  0
  5 13  1  0
  6  9  1  0
  6 16  2  0
  7 10  1  0
  7 16  1  0
  8 12  1  0
  8 17  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
 13 14  1  0
 13 15  1  0
 14 19  2  0
 14 21  1  0
 15 20  2  0
 15 22  1  0
 17 18  1  0
 17 23  1  6
 19 25  1  0
 20 26  1  0
 21 27  2  0
 22 28  2  0
 23 29  1  0
 24 32  1  0
 24 33  1  0
 24 34  1  0
 25 30  2  0
 26 31  2  0
 27 30  1  0
 28 31  1  0
 29 35  1  0
 29 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602360

   Ilp-II-31

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 490.60

Molecular Weight (Monoisotopic): 490.2580

AlogP: 4.42

#Rotatable Bonds: 9

Polar Surface Area: 113.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.18

CX Basic pKa: 2.21

CX LogP: 4.32

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -0.67

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays