Arg-Pro-Lys-Pro-Gln-Gln-Phe-Dip-Pro-Leu-Met

ID: ALA2372517

PubChem CID: 73356306

Max Phase: Preclinical

Molecular Formula: C72H106N18O13S

Molecular Weight: 1463.82

Molecule Type: Protein

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(c1ccccc1)c1ccccc1)C(N)=O

Standard InChI: InChI=1S/C72H106N18O13S/c1-43(2)41-52(64(96)81-48(61(77)93)34-40-104-3)86-68(100)56-29-18-39-90(56)71(103)60(59(45-21-9-5-10-22-45)46-23-11-6-12-24-46)87-65(97)53(42-44-19-7-4-8-20-44)85-63(95)49(30-32-57(75)91)82-62(94)50(31-33-58(76)92)83-66(98)55-28-17-38-89(55)70(102)51(26-13-14-35-73)84-67(99)54-27-16-37-88(54)69(101)47(74)25-15-36-80-72(78)79/h4-12,19-24,43,47-56,59-60H,13-18,25-42,73-74H2,1-3H3,(H2,75,91)(H2,76,92)(H2,77,93)(H,81,96)(H,82,94)(H,83,98)(H,84,99)(H,85,95)(H,86,100)(H,87,97)(H4,78,79,80)/t47-,48+,49-,50-,51-,52-,53-,54-,55-,56-,60-/m0/s1

Standard InChI Key: JODIVSAUHZHVHM-CRAPKXISSA-N

Molfile:

     RDKit          2D

104109  0  0  1  0  0  0  0  0999 V2000
    9.0902   -4.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6866   -5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -8.8364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -5.6580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8629   -5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -8.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -4.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4427   -5.9284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3258   -5.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523   -9.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6190   -5.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9139   -4.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -9.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -6.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3934   -5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715   -7.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080   -8.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1495   -5.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -6.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -8.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -6.6440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -8.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8095   -6.6440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2071   -6.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5697   -5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4427   -4.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -7.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0451   -7.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -8.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   -7.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6332   -6.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0985   -5.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199  -11.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -0.8778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -7.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -4.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9139   -5.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641  -10.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -5.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -5.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8095   -5.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -7.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -7.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6190   -7.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -4.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6332   -8.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1495   -6.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504   -3.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -4.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436  -11.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   -4.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080   -9.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -6.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -2.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -0.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8688   -7.3554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406   -3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -9.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997  -10.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   -5.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997  -11.7569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080   -5.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0451   -5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -4.6845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4136   -7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2807   -5.2170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907   -9.5228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -6.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582  -10.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1760   -3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -6.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5103   -3.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -9.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -7.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1703   -7.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8688   -5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6658   -3.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4303   -3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318   -3.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574   -4.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -3.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795   -9.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1044   -5.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9919   -6.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258   -8.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -8.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -3.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -8.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8567   -7.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501   -8.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -2.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -3.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586   -4.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0777   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4162   -8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7782   -7.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -3.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9986   -7.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534   -2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3 14  1  0
  4 15  1  0
  5  2  1  0
  6  3  1  0
  7  4  1  0
  5  8  1  1
  9 20  1  0
 13 10  1  1
 11 21  1  0
 12  8  1  0
 13  1  1  0
 14 11  1  6
 15  9  1  6
 16 26  1  0
 17 22  1  0
 18 23  1  0
 19 10  1  0
 28 20  1  6
 31 21  1  6
 25 22  1  6
 32 23  1  1
 24 16  1  0
 25 12  1  0
 26 19  1  6
  5 27  1  0
 28  6  1  0
 29 57  2  0
 30 33  1  0
 31 18  1  0
 32 17  1  0
 33 24  1  6
 34  2  2  0
 35 63  1  0
 36 64  1  0
 37 29  1  0
 38  6  2  0
 39  7  2  0
 40 10  2  0
 41 11  2  0
 42  9  2  0
 43 12  2  0
 44 16  2  0
 45 17  2  0
 46 18  2  0
 25 47  1  0
 48  7  1  0
 49 30  2  0
 26 50  1  0
 51 27  1  0
 52 27  1  0
 53 35  2  0
 54 36  2  0
 31 55  1  0
 32 56  1  0
 57 85  1  0
 58 29  1  0
 59 30  1  0
 60  1  1  0
 61  4  1  0
 62  3  1  0
 63 55  1  0
 64 56  1  0
 65 35  1  0
 66 36  1  0
 33 67  1  0
 48 68  1  1
 69 47  1  0
 70 80  1  0
 71 87  1  0
 15 72  1  0
 14 73  1  0
 74 13  1  0
 75 72  1  0
 76 60  1  0
 77 73  1  0
 28 78  1  0
 79 50  1  0
 80 67  1  0
 81 51  2  0
 82 51  1  0
 83 52  2  0
 84 52  1  0
 85 92  1  0
 48 86  1  0
 87 93  1  0
 88 70  1  0
 89 69  1  0
 90 69  2  0
 91 78  1  0
 92 86  1  0
 93 91  1  0
 94 79  1  0
 95 79  1  0
 96 82  2  0
 97 83  1  0
 98 84  2  0
 99 81  1  0
100 90  1  0
101 89  2  0
102 98  1  0
103100  2  0
104 96  1  0
 76 74  1  0
 97102  2  0
 99104  2  0
101103  1  0
 62 77  1  0
 61 75  1  0
M  END

Associated Targets(non-human)

Tacr1 Neurokinin 1 receptor (938 Activities)

Discover Target: Tacr1

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

Tacr2 Neurokinin 2 receptor (373 Activities)

Discover Target: Tacr2

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

Tacr3 Neurokinin 3 receptor (158 Activities)

Discover Target: Tacr3

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

Cavia porcellus (23802 Activities)

Explore this target

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: 1463.82	Molecular Weight (Monoisotopic): 1462.7907	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. Josien H, Lavielle S, Brunissen A, Saffroy M, Torrens Y, Beaujouan JC, Glowinski J, Chassaing G.. (1994) Design and synthesis of side-chain conformationally restricted phenylalanines and their use for structure-activity studies on tachykinin NK-1 receptor., 37 (11): [PMID:7515443] [10.1021/jm00037a009]

Arg-Pro-Lys-Pro-Gln-Gln-Phe-Dip-Pro-Leu-Met

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source