N1,N12-bis((S)-5-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-sec-butyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamido)-6-(2-amino-2-oxoethylamino)-6-oxohexyl)dodecanediamide

ID: ALA4520203

PubChem CID: 155542151

Max Phase: Preclinical

Molecular Formula: C98H150N24O26S4

Molecular Weight: 2208.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2)C(=O)NCC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C98H150N24O26S4/c1-5-55(3)83-95(145)113-63(35-37-73(99)125)87(137)115-67(49-75(101)127)89(139)117-69(53-151-149-45-39-81(133)109-65(91(141)119-83)47-57-27-31-59(123)32-28-57)97(147)121-43-19-23-71(121)93(143)111-61(85(135)107-51-77(103)129)21-15-17-41-105-79(131)25-13-11-9-7-8-10-12-14-26-80(132)106-42-18-16-22-62(86(136)108-52-78(104)130)112-94(144)72-24-20-44-122(72)98(148)70-54-152-150-46-40-82(134)110-66(48-58-29-33-60(124)34-30-58)92(142)120-84(56(4)6-2)96(146)114-64(36-38-74(100)126)88(138)116-68(50-76(102)128)90(140)118-70/h27-34,55-56,61-72,83-84,123-124H,5-26,35-54H2,1-4H3,(H2,99,125)(H2,100,126)(H2,101,127)(H2,102,128)(H2,103,129)(H2,104,130)(H,105,131)(H,106,132)(H,107,135)(H,108,136)(H,109,133)(H,110,134)(H,111,143)(H,112,144)(H,113,145)(H,114,146)(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,119,141)(H,120,142)/t55-,56-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,83-,84-/m0/s1

Standard InChI Key:  CPTUTJZVYORMNV-JBONBVPKSA-N

Molfile:  

 
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138  2  1  0
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102 78  1  6
124109  1  1
136 70  1  0
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104 55  1  0
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126 37  1  0
106 57  1  0
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127 12  1  0
102117  1  0
120114  1  0
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114118  1  0
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131 25  1  0
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122 22  1  0
117149  1  0
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110105  1  0
  4 99  1  0
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135103  1  0
150 16  1  6
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100147  1  0
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138151  1  0
110122  1  0
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132 40  1  0
105 36  2  0
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 38120  1  1
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  4  6  1  6
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  5 88  1  0
152 56  1  0
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134 32  2  0
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117 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520203

   ---

Molecule Features

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: 2208.69

Molecular Weight (Monoisotopic): 2207.0036

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. Busnelli M, Kleinau G, Muttenthaler M, Stoev S, Manning M, Bibic L, Howell LA, McCormick PJ, Di Lascio S, Braida D, Sala M, Rovati GE, Bellini T, Chini B..  (2016)  Design and Characterization of Superpotent Bivalent Ligands Targeting Oxytocin Receptor Dimers via a Channel-Like Structure.,  59  (15): [PMID:27420737] [10.1021/acs.jmedchem.6b00564]

Source

Source(1):

• Scientific Literature