(6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S)-21,45-bis((1H-indol-3-yl)methyl)-1,55-diamino-30-(2-amino-2-oxoethyl)-6-((R)-2-amino-3-mercaptopropanamido)-9,27-bis(3-amino-3-oxopropyl)-15,42,48-tris(4-aminobutyl)-24-benzyl-12,18-di-sec-butyl-33,36-bis(3-guanidinopropyl)-1-imino-39-(2-(methylthio)ethyl)-7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-pentadecaoxo-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazapentapentacontane-51-carboxylic acid

ID: ALA4066308

PubChem CID: 16143954

Max Phase: Preclinical

Molecular Formula: C107H173N35O21S2

Molecular Weight: 2349.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CS)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C107H173N35O21S2/c1-6-59(3)86(142-97(155)76(40-42-84(114)144)132-89(147)72(36-23-48-122-105(116)117)127-88(146)66(112)58-164)102(160)135-71(34-17-21-46-110)96(154)141-87(60(4)7-2)103(161)140-81(54-63-57-126-68-31-14-12-29-65(63)68)100(158)137-79(52-61-26-9-8-10-27-61)98(156)133-75(39-41-83(113)143)94(152)139-82(55-85(115)145)101(159)131-74(38-25-50-124-107(120)121)90(148)129-73(37-24-49-123-106(118)119)91(149)134-77(43-51-165-5)95(153)128-70(33-16-20-45-109)93(151)138-80(53-62-56-125-67-30-13-11-28-64(62)67)99(157)130-69(32-15-19-44-108)92(150)136-78(104(162)163)35-18-22-47-111/h8-14,26-31,56-57,59-60,66,69-82,86-87,125-126,164H,6-7,15-25,32-55,58,108-112H2,1-5H3,(H2,113,143)(H2,114,144)(H2,115,145)(H,127,146)(H,128,153)(H,129,148)(H,130,157)(H,131,159)(H,132,147)(H,133,156)(H,134,149)(H,135,160)(H,136,150)(H,137,158)(H,138,151)(H,139,152)(H,140,161)(H,141,154)(H,142,155)(H,162,163)(H4,116,117,122)(H4,118,119,123)(H4,120,121,124)/t59-,60-,66-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,86-,87-/m0/s1

Standard InChI Key:  SHPRYVRIENYQJM-RZPOCWAWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4066308

   H-Cys-Arg-Gln-Ile-Lys-Ile-Trp-Phe-Gln-Asn-Arg-Arg-Met-Lys-Trp-Lys-Lys-OH

Molecule Features

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: 2349.92

Molecular Weight (Monoisotopic): 2348.2987

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. Vale N, Ferreira A, Fernandes I, Alves C, Araújo MJ, Mateus N, Gomes P..  (2017)  Gemcitabine anti-proliferative activity significantly enhanced upon conjugation with cell-penetrating peptides.,  27  (13): [PMID:28495087] [10.1016/j.bmcl.2017.04.086]

Source

Source(1):

• Scientific Literature