ID: ALA5287858

Max Phase: Preclinical

Molecular Formula: C57H87N17O12S3

Molecular Weight: 1298.63

Names and Identifiers

Canonical SMILES:  CC(N)C(=O)NC1CSCc2cc3cc(c2)CSCC(C(=O)NC(C)C(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CSC3)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C57H87N17O12S3/c1-29(2)45-56(86)68-38(15-11-17-64-57(62)63)50(80)73-41(53(83)65-31(4)46(61)76)26-87-23-34-18-35-20-36(19-34)25-89-28-43(55(85)70-40(22-44(60)75)52(82)74-45)72-48(78)32(5)66-49(79)37(14-9-10-16-58)67-51(81)39(21-33-12-7-6-8-13-33)69-54(84)42(27-88-24-35)71-47(77)30(3)59/h6-8,12-13,18-20,29-32,37-43,45H,9-11,14-17,21-28,58-59H2,1-5H3,(H2,60,75)(H2,61,76)(H,65,83)(H,66,79)(H,67,81)(H,68,86)(H,69,84)(H,70,85)(H,71,77)(H,72,78)(H,73,80)(H,74,82)(H4,62,63,64)

Standard InChI Key:  KECRAMBCZUQJGL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 89 92  0  0  0  0  0  0  0  0999 V2000
   -2.1425   -2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.0300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -1.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -3.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -3.5048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -3.5085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -3.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -2.2707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -2.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -4.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -5.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -5.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -4.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -5.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -3.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -3.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -2.6796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959    1.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449   -1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -3.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -4.7426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -5.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -4.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -3.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -5.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -2.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -1.4418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -1.4418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -0.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    1.0337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    2.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    2.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.6840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    2.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    1.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    2.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    2.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    4.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    5.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    5.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  4 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 16 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 23 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 34 38  1  0
 38 39  1  0
 40 39  2  0
 41 40  1  0
 42 41  2  0
 43 42  1  0
 44 43  2  0
 39 44  1  0
 32 45  2  0
 32 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 49 51  1  0
 33 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  1  0
 53 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  2  0
 55 63  1  0
 63 64  1  0
 63 65  2  0
 64 66  1  0
 64 67  1  0
 66 68  1  0
 66 69  1  0
 67 70  1  0
 70 71  2  0
 70 72  1  0
 72 13  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 74 76  1  0
 11 77  1  0
 77 78  2  0
 77 79  1  0
 79 80  1  0
 79 81  1  0
 81 82  1  0
 82 83  1  0
 83 36  1  0
 82 84  2  0
 83 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5287858

   ---

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: 1298.63

Molecular Weight (Monoisotopic): 1297.5882

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Xie Z, Li Z, Shao Y, Liao C..  (2020)  Discovery and development of plasma kallikrein inhibitors for multiple diseases.,  190  [PMID:32066009] [10.1016/j.ejmech.2020.112137]

Source

Source(1):

• Scientific Literature