US8952128, 25

ID: ALA3647700

PubChem CID: 91809301

Max Phase: Preclinical

Molecular Formula: C77H99N17O11S

Molecular Weight: 1470.81

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI: InChI=1S/C77H99N17O11S/c1-45(95)68-76(105)92-61(36-47-23-25-52(96)26-24-47)69(98)82-30-11-9-20-58(86-66(97)44-106-43-49-34-55-54-17-12-21-57-67(54)51(41-85-57)39-65(55)94(2)42-49)70(99)87-60(22-13-31-83-77(79)80)71(100)89-62(35-46-14-4-3-5-15-46)73(102)90-63(37-48-27-32-81-33-28-48)74(103)91-64(38-50-40-84-56-18-7-6-16-53(50)56)75(104)88-59(72(101)93-68)19-8-10-29-78/h3-7,12,14-18,21,23-28,32-33,40-41,45,49,55,58-65,68,84-85,95-96H,8-11,13,19-20,22,29-31,34-39,42-44,78H2,1-2H3,(H,82,98)(H,86,97)(H,87,99)(H,88,104)(H,89,100)(H,90,102)(H,91,103)(H,92,105)(H,93,101)(H4,79,80,83)/t45-,49-,55-,58-,59+,60+,61+,62+,63+,64-,65-,68+/m1/s1

Standard InChI Key: DDZQSWIRTNPRHD-UDEKHCAPSA-N

Molfile:

     RDKit          2D

106115  0  0  1  0  0  0  0  0999 V2000
    2.8830    8.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    7.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    7.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064    6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    6.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    6.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    8.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   10.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   11.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   12.6786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    6.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247    6.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177    5.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920    6.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8618    7.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028    8.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5845    8.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4069   10.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9045   10.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5797    8.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7574    7.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2598    7.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    2.9064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306    1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7005    1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6986    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2108    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9595    1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4595    1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2052    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4508    3.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9508    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2052    2.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306   -1.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352   -2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1163   -3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371   -4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4213   -5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8176   -4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9936   -5.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3881   -4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6066   -3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4308   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0363   -3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -5.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   -7.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -6.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -8.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -8.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -9.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362  -10.3478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730  -11.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5202  -12.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947  -12.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -6.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576   -7.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372   -4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005    1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    3.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9916    3.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2281    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1110    1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1002    0.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7574    0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5208    1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    4.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247    6.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -7.3989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128   -8.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -8.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -9.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143  -11.2303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628  -12.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158  -13.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620  -15.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129  -16.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174  -16.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317  -17.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146  -18.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348  -20.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713  -21.2580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563  -20.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517  -20.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009  -19.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546  -17.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591  -17.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100  -19.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289  -14.9421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252  -14.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203  -13.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 27 22  1  0
 17 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 31 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  1
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 44  1  0
 42 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  1
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 53 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  1  1
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 78  1  0
 77 79  1  0
 79 80  2  0
 80 74  1  0
 72 81  1  0
 81 82  1  0
 82  4  1  0
 82 83  2  0
 64 84  1  1
 84 85  1  0
 85 86  2  0
 85 87  1  0
 87 88  1  0
 88 89  1  0
 90 89  1  6
 90 91  1  0
 92 91  1  6
 92 93  1  0
 93 94  1  1
 94 95  1  0
 95 96  2  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  2  0
101102  1  0
102 92  1  0
102103  2  0
103 95  1  0
103 98  1  0
 93104  1  0
104105  1  0
104106  1  0
106 90  1  0
M  END

Associated Targets(Human)

SSTR1 Tclin Somatostatin receptor 1 (861 Activities)

Discover Target: SSTR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SSTR5 Tclin Somatostatin receptor 5 (1477 Activities)

Discover Target: SSTR5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SSTR2 Tclin Somatostatin receptor 2 (1526 Activities)

Discover Target: SSTR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 1470.81	Molecular Weight (Monoisotopic): 1469.7431	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: ┄

US8952128, 25

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source