ID: ALA5084880

PubChem CID: 166634187

Max Phase: Preclinical

Molecular Formula: C186H317N51O44

Molecular Weight: 3971.89

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)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)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC

Standard InChI: InChI=1S/C186H317N51O44/c1-28-34-35-36-37-38-39-40-41-42-46-74-136(242)212-118(71-59-86-200-185(196)197)163(260)222-129(90-115-93-202-117-65-48-47-64-116(115)117)172(269)218-123(70-53-58-85-191)170(267)234-152(107(21)33-6)182(279)225-128(89-114-62-44-43-45-63-114)171(268)217-120(67-50-55-82-188)164(261)215-122(69-52-57-84-190)169(266)233-150(105(19)31-4)181(278)221-127(77-80-141(247)248)167(264)216-121(68-51-56-83-189)168(265)229-143(98(7)8)175(272)204-95-138(244)214-126(76-79-134(193)240)166(263)223-130(91-135(194)241)173(270)235-151(106(20)32-5)180(277)220-124(72-60-87-201-186(198)199)165(262)224-131(92-142(249)250)160(257)203-96-139(245)226-149(104(18)30-3)183(280)231-146(101(13)14)178(275)219-119(66-49-54-81-187)161(258)208-108(22)155(252)206-97-140(246)237-88-61-73-132(237)174(271)210-111(25)157(254)227-145(100(11)12)177(274)211-112(26)158(255)228-147(102(15)16)179(276)230-144(99(9)10)176(273)205-94-137(243)213-125(75-78-133(192)239)162(259)209-109(23)156(253)207-110(24)159(256)236-153(113(27)238)184(281)232-148(154(195)251)103(17)29-2/h43-45,47-48,62-65,93,98-113,118-132,143-153,202,238H,28-42,46,49-61,66-92,94-97,187-191H2,1-27H3,(H2,192,239)(H2,193,240)(H2,194,241)(H2,195,251)(H,203,257)(H,204,272)(H,205,273)(H,206,252)(H,207,253)(H,208,258)(H,209,259)(H,210,271)(H,211,274)(H,212,242)(H,213,243)(H,214,244)(H,215,261)(H,216,264)(H,217,268)(H,218,269)(H,219,275)(H,220,277)(H,221,278)(H,222,260)(H,223,263)(H,224,262)(H,225,279)(H,226,245)(H,227,254)(H,228,255)(H,229,265)(H,230,276)(H,231,280)(H,232,281)(H,233,266)(H,234,267)(H,235,270)(H,236,256)(H,247,248)(H,249,250)(H4,196,197,200)(H4,198,199,201)/t103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113+,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-/m0/s1

Standard InChI Key: ORGOFRGRCSJLLB-UKDKONECSA-N

Molfile:

 
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M  END

Associated Targets(Human)

MX1 (889 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MDA-MB-231 (73002 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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: 3971.89	Molecular Weight (Monoisotopic): 3969.4136	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. Zhao X, Zhang P, Li Y, Wu S, Li F, Wang Y, Liang S, He X, Zeng Y, Liu Z.. (2021) Glucose-Lipopeptide Conjugates Reveal the Role of Glucose Modification Position in Complexation and the Potential of Malignant Melanoma Therapy., 64 (15.0): [PMID:34282902] [10.1021/acs.jmedchem.1c00805]

Names and Identifiers

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Associated Targets(Human)

Molecule Features

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References

Source