(S)-N1-((8S,11S,17S,20S)-8-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-17-benzyl-21-hydroxy-3-imino-11-isobutyl-10,13,16,19-tetraoxo-2,4,9,12,14,15,18-heptaazahenicosan-20-yl)-2-((S)-2-((R)-4-amino-2-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-4-oxobutanamido)-3-(pyridin-4-yl)propanamido)succinamide

ID: ALA3085808

PubChem CID: 72712666

Max Phase: Preclinical

Molecular Formula: C60H82N18O14

Molecular Weight: 1279.43

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI: InChI=1S/C60H82N18O14/c1-33(2)25-42(53(86)69-40(15-10-22-68-59(65)66-3)52(85)70-41(50(64)83)27-34-11-6-4-7-12-34)76-60(92)78-77-58(91)44(28-35-13-8-5-9-14-35)73-57(90)47(32-79)75-56(89)46(31-49(63)82)74-54(87)43(29-37-20-23-67-24-21-37)72-55(88)45(30-48(62)81)71-51(84)39(61)26-36-16-18-38(80)19-17-36/h4-9,11-14,16-21,23-24,33,39-47,79-80H,10,15,22,25-32,61H2,1-3H3,(H2,62,81)(H2,63,82)(H2,64,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,65,66,68)(H2,76,78,92)/t39-,40-,41-,42-,43-,44-,45+,46-,47-/m0/s1

Standard InChI Key: ZFZUZPTXXFNAJK-XNOQAKMASA-N

Molfile:

     RDKit          2D

 92 95  0  0  0  0  0  0  0  0999 V2000
   21.6738  -19.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3906  -19.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1055  -20.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1055  -19.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3906  -18.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1012  -17.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1041  -18.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8189  -18.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5335  -18.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5316  -17.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8158  -16.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2427  -16.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8208  -19.4094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5315  -19.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2484  -18.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2484  -19.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5315  -20.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2488  -21.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2488  -21.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9622  -20.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9618  -19.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6751  -19.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3883  -20.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3883  -19.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6751  -18.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3882  -18.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1060  -19.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8149  -19.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5326  -18.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5326  -19.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8149  -20.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5326  -21.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5326  -21.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2462  -20.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2457  -19.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9592  -19.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6722  -20.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6722  -19.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9592  -18.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6722  -18.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3900  -19.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0989  -19.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8166  -18.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8166  -19.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0989  -20.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8156  -21.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8166  -21.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5286  -20.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2448  -21.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2464  -21.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5318  -22.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5297  -19.8116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2433  -19.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9562  -20.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9562  -19.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6698  -19.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3829  -19.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1006  -18.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1006  -19.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3829  -20.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1006  -21.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1006  -21.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8142  -20.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9533  -16.9138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.9533  -16.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2355  -15.6772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.6663  -15.6799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8136  -19.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.5272  -19.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2402  -20.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2402  -19.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5272  -18.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2402  -18.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2402  -17.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9538  -19.3872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.6668  -19.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3846  -18.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.3846  -19.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6668  -20.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3877  -21.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3846  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0966  -20.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8128  -21.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8143  -21.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0997  -22.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0976  -19.7995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.2348  -14.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1018  -18.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8145  -18.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8119  -17.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0909  -16.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3812  -17.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 13  1  0
 16 21  1  0
 24 27  1  0
 30 35  1  0
 38 41  1  0
 44 52  1  0
 55 56  1  0
 59 68  1  0
 71 75  1  0
 78 86  1  0
  1  2  1  0
  2  4  1  0
  4  3  2  0
  2  5  1  1
  5  7  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 13 14  1  0
 14 16  1  0
 16 15  2  0
 14 17  1  1
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  1  0
 22 24  1  0
 24 23  2  0
 22 25  1  1
 25 26  1  0
 27 28  1  0
 28 30  1  0
 30 29  2  0
 28 31  1  6
 31 32  1  0
 32 33  2  0
 32 34  1  0
 35 36  1  0
 36 38  1  0
 38 37  2  0
 36 39  1  1
 39 40  1  0
 41 42  1  0
 42 44  1  0
 44 43  2  0
 42 45  1  6
 45 47  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 52 53  1  0
 53 55  1  0
 55 54  2  0
 56 57  1  0
 57 59  1  0
 59 58  2  0
 57 60  1  6
 60 61  1  0
 61 62  1  0
 61 63  1  0
 64 65  1  0
 65 66  1  0
 65 67  2  0
 68 69  1  0
 69 71  1  0
 71 70  2  0
 69 72  1  1
 72 73  1  0
 73 74  1  0
 74 64  1  0
 75 76  1  0
 76 78  1  0
 78 77  2  0
 76 79  1  6
 79 81  1  0
 80 81  2  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 80  1  0
 66 87  1  0
 26 88  2  0
 88 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  2  0
 92 26  1  0
M  END

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

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: 1279.43	Molecular Weight (Monoisotopic): 1278.6258	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. Asami T, Nishizawa N, Matsui H, Nishibori K, Ishibashi Y, Horikoshi Y, Nakayama M, Matsumoto S, Tarui N, Yamaguchi M, Matsumoto H, Ohtaki T, Kitada C.. (2013) Design, synthesis, and biological evaluation of novel investigational nonapeptide KISS1R agonists with testosterone-suppressive activity., 56 (21): [PMID:24047141] [10.1021/jm401056w]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source