(2S)-6-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxy-butanoyl]amino]-4-oxo-butanoyl]amino]acetyl]amino]hexanoic acid

ID: ALA5179516

PubChem CID: 168271279

Max Phase: Preclinical

Molecular Formula: C162H234N40O46S2

Molecular Weight: 3542.02

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C162H234N40O46S2/c1-14-86(8)133(201-137(222)101(166)63-90-30-18-15-19-31-90)159(244)196-120(74-130(219)220)154(239)185-109(62-83(2)3)147(232)192-118(72-124(169)211)153(238)189-112(66-93-39-45-98(206)46-40-93)149(234)183-107(56-61-250-13)146(231)199-131(84(4)5)158(243)194-114(68-95-43-49-100(208)50-44-95)150(235)182-106(55-60-249-12)145(230)188-110(64-91-32-20-16-21-33-91)148(233)181-104(51-53-122(167)209)143(228)187-113(67-94-41-47-99(207)48-42-94)152(237)193-119(73-129(217)218)155(240)197-121(80-203)156(241)202-135(89(11)205)160(245)195-116(70-97-76-171-82-176-97)139(224)172-77-125(212)178-102(36-24-27-57-163)142(227)186-111(65-92-34-22-17-23-35-92)151(236)190-115(69-96-75-170-81-175-96)138(223)174-79-127(214)198-134(88(10)204)161(246)200-132(85(6)7)157(242)184-103(37-25-28-58-164)141(226)177-87(9)136(221)180-105(52-54-128(215)216)144(229)191-117(71-123(168)210)140(225)173-78-126(213)179-108(162(247)248)38-26-29-59-165/h15-23,30-35,39-50,75-76,81-89,101-121,131-135,203-208H,14,24-29,36-38,51-74,77-80,163-166H2,1-13H3,(H2,167,209)(H2,168,210)(H2,169,211)(H,170,175)(H,171,176)(H,172,224)(H,173,225)(H,174,223)(H,177,226)(H,178,212)(H,179,213)(H,180,221)(H,181,233)(H,182,235)(H,183,234)(H,184,242)(H,185,239)(H,186,227)(H,187,228)(H,188,230)(H,189,238)(H,190,236)(H,191,229)(H,192,232)(H,193,237)(H,194,243)(H,195,245)(H,196,244)(H,197,240)(H,198,214)(H,199,231)(H,200,246)(H,201,222)(H,202,241)(H,215,216)(H,217,218)(H,219,220)(H,247,248)/t86-,87-,88+,89+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,131-,132-,133-,134-,135-/m0/s1

Standard InChI Key:  SIRJCEKWOVPGFP-VIQGIJLQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5179516

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3542.02

Molecular Weight (Monoisotopic): 3539.6642

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. Yoshida J, Takayama K, Kawada M..  (2022)  Short peptides derived from hGAPDH exhibit anti-cancer activity.,  71  [PMID:35964520] [10.1016/j.bmc.2022.116953]

Source

Source(1):

• Scientific Literature