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)cyclohexylamino)-5-guanidino-1-oxopentan-2-ylamino)-2-oxoethylcarbamoyl)cyclohexylamino)-2-oxoethylcarbamoyl)cyclohexylamino)-1-oxo-3-phenylpropan-2-ylcarbamoyl)cyclohexylamino)-2-oxoethylcarbamoyl)cyclohexylamino)-5-guanidino-1-oxopentan-2-ylcarbamoyl)cyclohexylamino)-2-oxoethyl)cyclohexanecarboxamide

ID: ALA3822634

PubChem CID: 127049890

Max Phase: Preclinical

Molecular Formula: C115H187N39O21

Molecular Weight: 2452.01

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)CCCCC7)CCCCC6)CCCCC5)CCCCC4)CCCCC3)CCCCC2)CCCCC1

Standard InChI:  InChI=1S/C115H187N39O21/c1-72(155)135-67-83(156)141-81(65-73-35-11-2-12-36-73)94(167)153-111(49-19-6-20-50-111)98(171)139-70-86(159)149-113(53-23-8-24-54-113)100(173)146-80(44-34-64-134-108(127)128)93(166)151-110(47-17-5-18-48-110)97(170)138-71-87(160)150-114(55-25-9-26-56-114)101(174)147-82(66-74-37-13-3-14-38-74)95(168)154-112(51-21-7-22-52-112)99(172)137-69-85(158)148-109(45-15-4-16-46-109)96(169)136-68-84(157)140-79(43-33-63-133-107(125)126)92(165)152-115(57-27-10-28-58-115)102(175)145-78(42-32-62-132-106(123)124)91(164)144-77(41-31-61-131-105(121)122)90(163)143-76(40-30-60-130-104(119)120)89(162)142-75(88(116)161)39-29-59-129-103(117)118/h2-3,11-14,35-38,75-82H,4-10,15-34,39-71H2,1H3,(H2,116,161)(H,135,155)(H,136,169)(H,137,172)(H,138,170)(H,139,171)(H,140,157)(H,141,156)(H,142,162)(H,143,163)(H,144,164)(H,145,175)(H,146,173)(H,147,174)(H,148,158)(H,149,159)(H,150,160)(H,151,166)(H,152,165)(H,153,167)(H,154,168)(H4,117,118,129)(H4,119,120,130)(H4,121,122,131)(H4,123,124,132)(H4,125,126,133)(H4,127,128,134)/t75-,76-,77-,78-,79-,80-,81-,82-/m0/s1

Standard InChI Key:  CJDOJIRCZOZBCX-PNLFABGASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3822634

   ---

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: 2452.01

Molecular Weight (Monoisotopic): 2450.4764

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