1-((S)-2-(2-acetamidoacetamido)-3-phenylpropanamido)-N-(2-(1-((S)-1-(1-(2-(1-((S)-1-(1-(2-(1-(2-((S)-1-(1-((6S,9S,12S,15S)-1,20-diamino-6-carbamoyl-9,12-bis(3-guanidinopropyl)-1,20-diimino-8,11,14-trioxo-2,7,10,13,19-pentaazaicosan-15-ylcarbamoyl)cyclopentylamino)-5-guanidino-1-oxopentan-2-ylamino)-2-oxoethylcarbamoyl)cyclopentylamino)-2-oxoethylcarbamoyl)cyclopentylamino)-1-oxo-3-phenylpropan-2-ylcarbamoyl)cyclopentylamino)-2-oxoethylcarbamoyl)cyclopentylamino)-5-guanidino-1-oxopentan-2-ylcarbamoyl)cyclopentylamino)-2-oxoethyl)cyclopentanecarboxamide

ID: ALA3823170

PubChem CID: 127048566

Max Phase: Preclinical

Molecular Formula: C108H173N39O21

Molecular Weight: 2353.82

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(C(=O)NCC(=O)NC2(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC3(C(=O)NCC(=O)NC4(C(=O)N[C@@H](Cc5ccccc5)C(=O)NC5(C(=O)NCC(=O)NC6(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC7(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)CCCC7)CCCC6)CCCC5)CCCC4)CCCC3)CCCC2)CCCC1

Standard InChI:  InChI=1S/C108H173N39O21/c1-65(148)128-60-76(149)134-74(58-66-28-4-2-5-29-66)87(160)146-104(42-12-13-43-104)91(164)132-63-79(152)142-106(46-16-17-47-106)93(166)139-73(37-27-57-127-101(120)121)86(159)144-103(40-10-11-41-103)90(163)131-64-80(153)143-107(48-18-19-49-107)94(167)140-75(59-67-30-6-3-7-31-67)88(161)147-105(44-14-15-45-105)92(165)130-62-78(151)141-102(38-8-9-39-102)89(162)129-61-77(150)133-72(36-26-56-126-100(118)119)85(158)145-108(50-20-21-51-108)95(168)138-71(35-25-55-125-99(116)117)84(157)137-70(34-24-54-124-98(114)115)83(156)136-69(33-23-53-123-97(112)113)82(155)135-68(81(109)154)32-22-52-122-96(110)111/h2-7,28-31,68-75H,8-27,32-64H2,1H3,(H2,109,154)(H,128,148)(H,129,162)(H,130,165)(H,131,163)(H,132,164)(H,133,150)(H,134,149)(H,135,155)(H,136,156)(H,137,157)(H,138,168)(H,139,166)(H,140,167)(H,141,151)(H,142,152)(H,143,153)(H,144,159)(H,145,158)(H,146,160)(H,147,161)(H4,110,111,122)(H4,112,113,123)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)(H4,120,121,127)/t68-,69-,70-,71-,72-,73-,74-,75-/m0/s1

Standard InChI Key:  NFYPTKDXDIVWKL-SKRZGDQJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3823170

   ---

Molecule Features

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: 2353.82

Molecular Weight (Monoisotopic): 2352.3668

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. Hicks RP..  (2016)  Antibacterial and anticancer activity of a series of novel peptides incorporating cyclic tetra-substituted C(α) amino acids.,  24  (18): [PMID:27387357] [10.1016/j.bmc.2016.06.048]

Source

Source(1):

• Scientific Literature