NA

ID: ALA4749999

PubChem CID: 162651002

Max Phase: Preclinical

Molecular Formula: C79H126N20O21

Molecular Weight: 1692.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)NCC1NC(=O)[C@@](C)(NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O

Standard InChI:  InChI=1S/C79H126N20O21/c1-12-44(6)62-73(117)86-42-59(103)88-55(40-61(106)107)71(115)93-54(70(114)91-52(64(80)108)38-48-27-20-19-21-28-48)39-58(102)83-35-25-22-29-49(68(112)96-62)89-66(110)50(30-26-36-84-77(81)82)90-69(113)53(37-43(4)5)92-67(111)51(31-32-60(104)105)94-76(120)79(11)34-24-18-16-15-17-23-33-78(10,98-47(9)100)75(119)95-56(41-85-57(101)14-3)72(116)97-63(45(7)13-2)74(118)87-46(8)65(109)99-79/h15-16,19-21,27-28,43-46,49-56,62-63H,12-14,17-18,22-26,29-42H2,1-11H3,(H2,80,108)(H,83,102)(H,85,101)(H,86,117)(H,87,118)(H,88,103)(H,89,110)(H,90,113)(H,91,114)(H,92,111)(H,93,115)(H,94,120)(H,95,119)(H,96,112)(H,97,116)(H,98,100)(H,99,109)(H,104,105)(H,106,107)(H4,81,82,84)/b16-15+/t44-,45-,46-,49-,50-,51-,52-,53-,54-,55-,56?,62-,63-,78-,79-/m0/s1

Standard InChI Key:  WERXSEQKFBRERC-JKKHURIASA-N

Molfile:  

 
     RDKit          2D

123125  0  0  0  0  0  0  0  0999 V2000
   26.8856  -14.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9664  -15.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747  -17.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6573  -13.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892  -16.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131  -14.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2409  -15.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8959  -12.9342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3271  -16.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1738  -15.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0418  -13.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406  -15.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4483  -15.1566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7579  -17.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5188  -15.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7502  -14.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326  -14.0554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3985  -15.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8188  -13.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6049  -15.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6115  -14.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2419  -16.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9653  -16.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6029  -15.1605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699  -16.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3271  -17.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1007  -14.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330  -16.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2458  -13.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0237  -14.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6029  -14.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1382  -13.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1663  -14.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0111  -17.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131  -15.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428  -16.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5307  -15.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9555  -13.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542  -15.1210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1047  -15.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4638  -15.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8861  -12.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5356  -18.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9656  -15.1210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326  -13.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6727  -15.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1738  -14.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3098  -14.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894  -18.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1078  -15.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3271  -14.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1047  -14.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7793  -13.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956  -12.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9555  -16.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145  -17.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956  -14.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699  -15.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8856  -15.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5328  -11.8172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0858  -17.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747  -16.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3271  -15.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7502  -15.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8531  -16.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8213  -15.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5430  -16.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956  -15.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166  -13.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0237  -15.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0354  -15.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877  -15.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0037  -12.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8086  -15.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651  -15.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9555  -14.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2458  -14.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2458  -15.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8213  -16.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787  -16.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2527  -15.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3985  -16.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8959  -15.1605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2527  -13.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3794  -15.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310  -15.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330  -15.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9178  -17.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1312  -17.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838  -16.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699  -14.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318  -16.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787  -15.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2458  -11.8172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8188  -14.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0523  -16.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1279  -16.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2527  -14.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1635  -15.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055  -14.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8188  -15.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9993  -16.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6115  -15.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9555  -15.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3098  -15.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6765  -15.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8086  -16.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6115  -12.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7972  -16.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7503  -12.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9653  -15.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6049  -14.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1047  -16.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713  -12.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055  -15.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8959  -12.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9147  -17.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2527  -16.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4638  -14.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384  -18.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705  -15.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2458  -16.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7413  -15.1605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
121 36  1  0
 85 70  1  0
 76 38  2  0
 95 19  1  0
114 69  1  0
 81118  2  0
 68 87  1  0
 22 14  1  0
  7 59  1  0
 14 61  2  0
105 48  1  1
 70 46  1  0
102 89  1  0
 99 74  1  0
 92 56  1  0
 93 63  1  0
  8116  1  0
103 81  1  0
116 60  1  0
 86 72  1  0
 93 44  1  6
 70 30  2  0
121115  1  0
102106  1  0
 37 67  1  0
 34117  1  0
  7109  1  1
115100  2  0
 40123  1  0
 73  4  2  0
 87 39  1  0
 89 43  1  0
 40113  2  0
104 55  2  0
 78122  2  0
  4 11  1  0
 48 76  1  0
 58 50  1  0
 81 44  1  0
104 24  1  0
 74107  2  0
106 35  1  0
 79 25  1  1
 41 27  1  6
 75 68  1  0
112 77  1  0
 64 18  1  0
 15 99  1  0
 53 32  1  0
 66 39  1  6
 98 84  1  0
117 88  1  0
 59 15  1  0
 99 33  1  1
  9 23  1  0
 10 47  2  0
 46105  1  0
 56 49  1  0
116 94  2  0
 63111  1  0
 20 78  1  0
 37 97  1  1
 33 53  1  0
119 95  1  0
 18 82  2  0
 22  7  1  0
 93 80  1  0
 45 54  2  0
 32110  2  0
 66 58  1  0
 37 10  1  0
 10101  1  0
119 52  1  6
 76 31  1  0
 17 45  1  0
 80  9  1  0
 66 79  1  0
 36 92  1  0
 50 64  1  0
 58 91  2  0
 79 62  1  0
 78 83  1  0
 21 98  1  0
  9 26  1  0
 14 88  1  0
 63 51  2  0
 72 12  2  0
 24  7  1  0
 45114  1  0
121 90  1  1
 87 28  2  0
 59  1  2  0
 84 42  2  0
115 75  1  0
 35  6  2  0
120 43  1  0
 41 40  1  0
 77 29  1  0
110 73  1  0
 74 13  1  0
103 21  1  0
 67 65  1  0
 72  5  1  0
111 20  1  0
 84108  1  0
 57 17  1  0
 64 16  1  1
 49120  2  0
 62  3  1  0
106 96  1  1
 18 71  1  0
 41119  1  0
 65 34  1  0
 35  2  1  0
 20112  1  1
 68 57  1  0
106 71  1  0
103  2  1  1
 11 53  2  0
123 85  1  0
 83 37  1  0
 29  8  1  0
105104  1  0
121 86  1  0
101 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4749999

   ---

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: 1692.00

Molecular Weight (Monoisotopic): 1690.9406

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. D de Araujo A,Lim J,Wu KC,Xiang Y,Good AC,Skerlj R,Fairlie DP.  (2018)  Bicyclic Helical Peptides as Dual Inhibitors Selective for Bcl2A1 and Mcl-1 Proteins.,  61  (7.0): [PMID:29584430] [10.1021/acs.jmedchem.8b00010]

Source

Source(1):

• Scientific Literature