N-[(3S)-1-[7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidin-3-yl]-1-[3-(2,5-dichloro-4-{[3-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)pyridin-4-yl]oxy}phenyl)-N-methylpropanamido]-3,6,9,12,15,18-hexaoxahenicosan-21-amide

ID: ALA5275304

Max Phase: Preclinical

Molecular Formula: C67H80Cl2N12O12

Molecular Weight: 1316.35

Names and Identifiers

Canonical SMILES:  CC#CCn1c(N2CCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN(C)C(=O)CCc3cc(Cl)c(Oc4ccncc4C(=O)N4CCN(C5CC5)c5ccccc54)cc3Cl)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C

Standard InChI:  InChI=1S/C67H80Cl2N12O12/c1-5-6-25-80-62-63(76(4)67(86)81(65(62)85)45-59-71-46(2)50-13-7-8-14-54(50)73-59)74-66(80)77-24-11-12-48(44-77)72-60(82)22-29-87-31-33-89-35-37-91-39-40-92-38-36-90-34-32-88-30-28-75(3)61(83)20-17-47-41-53(69)58(42-52(47)68)93-57-21-23-70-43-51(57)64(84)79-27-26-78(49-18-19-49)55-15-9-10-16-56(55)79/h7-10,13-16,21,23,41-43,48-49H,11-12,17-20,22,24-40,44-45H2,1-4H3,(H,72,82)/t48-/m0/s1

Standard InChI Key:  WPRGPSZOCHIVLO-DYVQZXGMSA-N

Molfile:  

 
     RDKit          2D

 93102  0  0  1  0  0  0  0  0999 V2000
   -6.6726   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3818   -1.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393   -2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893   -1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604   -2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   -1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770   -1.6858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0936   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604   -2.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1036   -2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3818   -2.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8150   -1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1036   -2.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5368   -2.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2482   -1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9702   -2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6790   -1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6686   -0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9510   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2377   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5210   -0.3969    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -12.3852   -0.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1018   -0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3957   -2.0377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -13.1021   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8170   -2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5338   -1.6218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5354   -0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8215   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8215    0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5382    0.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1049    0.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2549    0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9715    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9715    1.6880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2549    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5382    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6881    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1027    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5156    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2543    2.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5376    3.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8237    2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8187    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8102   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5269   -2.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5269   -2.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8102   -3.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0936   -2.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2436   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3300   -0.8632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391   -0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5526   -1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9991   -2.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7448   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9590    0.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3874    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5526    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3798    0.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7934   -0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3798   -1.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7935   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6209   -0.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    0.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7935    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6211    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0351    1.4583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8601    1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2739    0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8636    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0366    0.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2774   -0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2740    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1018    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5156    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1017    0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 23  1  6
 22 25  2  0
  2 26  1  0
  2 27  1  0
 26 28  1  0
 26 29  2  0
 28 30  1  0
 30 31  1  0
 32 31  2  0
 33 32  1  0
 34 33  2  0
 35 34  1  0
 36 35  2  0
 31 36  1  0
 36 37  1  0
 34 38  1  0
 38 39  1  0
 33 40  1  0
 41 39  2  0
 42 41  1  0
 43 42  2  0
 44 43  1  0
 45 44  2  0
 39 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 49 47  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  2  0
 47 53  1  0
 51 54  1  0
 55 54  1  0
 55 56  1  0
 54 56  1  0
 52 57  1  0
 58 57  2  0
 59 58  1  0
 60 59  2  0
 53 60  1  0
 61 24  1  0
 62 61  1  0
 63 62  1  0
 64 63  1  0
 65 64  1  0
 24 65  1  0
 62 66  1  0
 67 66  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 66  2  0
 67 71  1  0
 71 72  1  0
 72 73  3  0
 73 74  1  0
 68 75  1  0
 76 75  1  0
 77 76  1  0
 78 77  1  0
 69 78  1  0
 78 79  1  0
 77 80  2  0
 75 81  2  0
 76 82  1  0
 82 83  1  0
 84 83  2  0
 85 84  1  0
 86 85  2  0
 87 86  1  0
 88 87  2  0
 83 88  1  0
 87 89  1  0
 85 90  1  0
 91 90  2  0
 92 91  1  0
 93 92  2  0
 86 93  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5275304

   ---

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: 1316.35

Molecular Weight (Monoisotopic): 1314.5396

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. Dorel R, Wong AR, Crawford JJ..  (2023)  Trust Your Gut: Strategies and Tactics for Intestinally Restricted Drugs.,  14  (3): [PMID:36923921] [10.1021/acsmedchemlett.3c00001]

Source

Source(1):

• Scientific Literature