(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-carboxy-butanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]amino]-4-carboxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid

ID: ALA4521167

PubChem CID: 155542381

Max Phase: Preclinical

Molecular Formula: C142H233N33O30S

Molecular Weight: 2914.69

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI: InChI=1S/C142H233N33O30S/c1-14-17-18-19-20-21-22-23-30-60-115(177)151-72-46-39-59-104(127(189)167-106(62-64-118(181)182)132(194)171-112(79-95-81-150-84-154-95)137(199)172-113(142(204)205)75-86(6)7)165-134(196)108(74-85(4)5)168-129(191)102(57-37-44-70-147)162-131(193)105(61-63-117(179)180)166-126(188)100(55-35-42-68-145)159-122(184)90(11)156-140(202)119(87(8)15-2)174-138(200)110(77-93-49-28-25-29-50-93)169-128(190)101(56-36-43-69-146)160-123(185)91(12)157-141(203)120(88(9)16-3)175-139(201)114(83-176)173-130(192)103(58-38-45-71-148)163-133(195)107(65-73-206-13)161-121(183)89(10)155-125(187)99(54-34-41-67-144)164-135(197)109(76-92-47-26-24-27-48-92)170-136(198)111(78-94-80-152-98-53-32-31-51-96(94)98)158-116(178)82-153-124(186)97(149)52-33-40-66-143/h24-29,31-32,47-51,53,80-81,84-91,97,99-114,119-120,152,176H,14-23,30,33-46,52,54-79,82-83,143-149H2,1-13H3,(H,150,154)(H,151,177)(H,153,186)(H,155,187)(H,156,202)(H,157,203)(H,158,178)(H,159,184)(H,160,185)(H,161,183)(H,162,193)(H,163,195)(H,164,197)(H,165,196)(H,166,188)(H,167,189)(H,168,191)(H,169,190)(H,170,198)(H,171,194)(H,172,199)(H,173,192)(H,174,200)(H,175,201)(H,179,180)(H,181,182)(H,204,205)/t87-,88-,89-,90-,91-,97-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,119-,120-/m0/s1

Standard InChI Key: BHLSQGORUQHBNR-RHMNOMAUSA-N

Molfile:

 
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M  END

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

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: 2914.69	Molecular Weight (Monoisotopic): 2912.7442	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. Zhang P, Jian C, Jian S, Zhang Q, Sun X, Nie L, Liu B, Li F, Li J, Liu M, Liang S, Zeng Y, Liu Z.. (2019) Position Effect of Fatty Acid Modification on the Cytotoxicity and Antimetastasis Potential of the Cytotoxic Peptide Lycosin-I., 62 (24): [PMID:31735030] [10.1021/acs.jmedchem.9b01126]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source