H-DNal-cyclo[DCys-Tyr-DTrp-Lys-Val-Cys]-DNal-NH2

ID: ALA3351090

PubChem CID: 118719303

Max Phase: Preclinical

Molecular Formula: C63H73N11O9S2

Molecular Weight: 1192.48

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O

Standard InChI: InChI=1S/C63H73N11O9S2/c1-36(2)55-63(83)73-54(61(81)69-50(56(66)76)31-39-19-23-41-12-4-6-14-43(41)28-39)35-85-84-34-53(72-57(77)47(65)29-38-18-22-40-11-3-5-13-42(40)27-38)62(82)70-51(30-37-20-24-45(75)25-21-37)59(79)71-52(32-44-33-67-48-16-8-7-15-46(44)48)60(80)68-49(58(78)74-55)17-9-10-26-64/h3-8,11-16,18-25,27-28,33,36,47,49-55,67,75H,9-10,17,26,29-32,34-35,64-65H2,1-2H3,(H2,66,76)(H,68,80)(H,69,81)(H,70,82)(H,71,79)(H,72,77)(H,73,83)(H,74,78)/t47-,49+,50-,51+,52-,53-,54-,55+/m1/s1

Standard InChI Key: WASLGBPOQJKRMS-VKYFEGHPSA-N

Molfile:

     RDKit          2D

 85 92  0  0  1  0  0  0  0  0999 V2000
    5.1602    1.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1865    0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568   -0.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -2.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -2.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    2.0898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041    2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -3.7061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -3.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467    0.8434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2833   -2.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769   -2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2887   -3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232    2.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846   -2.4181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -2.8294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198   -4.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551    0.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -3.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160    2.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    2.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -0.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6544   -1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6531   -0.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -3.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -7.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617   -2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4521   -1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -6.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639   -2.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6723   -2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -6.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071   -3.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -7.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0475   -2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865   -3.2823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8357   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -7.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955   -2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -4.9359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0379   -1.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -6.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -2.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    5.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -3.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   -3.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    3.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -8.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736   -3.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -8.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8453   -2.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2862    2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087    3.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291   -8.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4796   -3.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649    2.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0572   -3.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -9.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0
  3  2  1  0
  4 18  1  0
  5 16  1  0
  6 13  1  0
  7 24  1  0
  8  1  1  0
  9  7  1  0
 10  5  1  0
 11 25  1  0
 12  3  1  0
 13 47  1  0
 12 14  1  1
 15  1  1  0
 16  9  1  0
 13 17  1  1
 18 10  1  0
 19 17  1  0
 20 22  1  0
 21 14  1  0
 22 11  2  0
 23 21  1  6
 24  8  1  0
 16 25  1  6
 26 23  1  0
 27 11  1  0
 28 45  1  0
 29 28  1  0
 30 27  2  0
 31 19  1  0
 32  2  2  0
 33  6  2  0
 34  8  2  0
 35  9  2  0
 36 10  2  0
 23 37  1  0
 18 38  1  1
 39 14  2  0
 40 19  2  0
 41 49  1  0
 42 48  2  0
 43 37  1  0
 31 44  1  0
 12 45  1  0
 46 44  1  0
 47 29  1  0
 48 43  1  0
 49 46  2  0
 50 26  2  0
 51 55  1  0
 52 54  2  0
 53 26  1  0
 54 59  1  0
 55 60  2  0
 15 56  1  1
 57 38  1  0
 31 58  1  1
 59 43  2  0
 60 46  1  0
 61 65  1  0
 62 57  2  0
 63 57  1  0
 64 73  1  0
 65 63  2  0
 66 62  1  0
 67 61  1  0
 68 27  1  0
 24 69  1  1
 70 41  2  0
 71 42  1  0
 72 30  1  0
 73 79  1  0
 74 51  2  0
 75 52  1  0
 76 56  1  0
 77 56  1  0
 78 69  1  0
 79 78  1  0
 80 68  2  0
 81 70  1  0
 82 71  2  0
 83 80  1  0
 84 75  2  0
 85 74  1  0
 30 20  1  0
  4  6  1  0
 72 83  2  0
 42 52  1  0
 66 61  2  0
 82 84  1  0
 51 41  1  0
 81 85  2  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

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

SSTR3 Tclin Somatostatin receptor 3 (1562 Activities)

Discover Target: SSTR3

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

SSTR4 Tclin Somatostatin receptor 4 (1125 Activities)

Discover Target: SSTR4

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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Protein	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: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1192.48	Molecular Weight (Monoisotopic): 1191.5034	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: ┄

H-DNal-cyclo[DCys-Tyr-DTrp-Lys-Val-Cys]-DNal-NH2

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source