(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S,35S,38S)-9-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-32-(carboxymethyl)-6,20,23,26,29-pentakis(3-guanidinopropyl)-3-(hydroxymethyl)-17,35-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31,34,37-undecaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-14-carbonyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-carboxy-propanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoic acid

ID: ALA4455583

PubChem CID: 155525175

Max Phase: Preclinical

Molecular Formula: C139H229N55O43S2

Molecular Weight: 3422.84

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)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(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O

Standard InChI: InChI=1S/C139H229N55O43S2/c1-8-65(4)102(127(233)193-103(68(7)201)128(234)183-87(54-98(206)207)115(221)169-66(5)104(210)184-92(60-198)122(228)191-101(64(2)3)130(236)237)192-114(220)83(27-17-49-167-139(157)158)174-110(216)79(23-13-45-163-135(149)150)177-123(229)94-62-238-239-63-95(189-117(223)84(51-69-29-35-72(202)36-30-69)179-106(212)75(19-9-41-159-131(141)142)170-97(205)56-168-105(211)89(57-195)185-121(227)90(58-196)186-112(218)81(25-15-47-165-137(153)154)176-120(226)91(59-197)187-126(232)100(140)67(6)200)124(230)178-82(26-16-48-166-138(155)156)113(219)188-93(61-199)129(235)194-50-18-28-96(194)125(231)182-86(53-71-33-39-74(204)40-34-71)116(222)181-88(55-99(208)209)119(225)175-78(22-12-44-162-134(147)148)109(215)172-76(20-10-42-160-132(143)144)107(213)171-77(21-11-43-161-133(145)146)108(214)173-80(24-14-46-164-136(151)152)111(217)180-85(118(224)190-94)52-70-31-37-73(203)38-32-70/h29-40,64-68,75-96,100-103,195-204H,8-28,41-63,140H2,1-7H3,(H,168,211)(H,169,221)(H,170,205)(H,171,213)(H,172,215)(H,173,214)(H,174,216)(H,175,225)(H,176,226)(H,177,229)(H,178,230)(H,179,212)(H,180,217)(H,181,222)(H,182,231)(H,183,234)(H,184,210)(H,185,227)(H,186,218)(H,187,232)(H,188,219)(H,189,223)(H,190,224)(H,191,228)(H,192,220)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1

Standard InChI Key: JFNLGDMELPOWTB-VLSRZGDXSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Chrna7 Neuronal acetylcholine receptor protein alpha-7 subunit (3047 Activities)

Discover Target: Chrna7

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

Chrna9 Nicotinic acetylcholine receptor alpha9/alpha10 (68 Activities)

Discover Target: Chrna9

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

Chrna3 Neuronal acetylcholine receptor; alpha3/beta2 (421 Activities)

Discover Target: Chrna3

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

Chrna3 Neuronal acetylcholine receptor; alpha3/beta4 (1368 Activities)

Discover Target: Chrna3

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

Chrna2 Neuronal acetylcholine receptor; alpha2/beta2 (198 Activities)

Discover Target: Chrna2

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

Chrna2 Neuronal acetylcholine receptor; alpha2/beta4 (223 Activities)

Discover Target: Chrna2

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

Chrna4 Neuronal acetylcholine receptor; alpha4/beta2 (3557 Activities)

Discover Target: Chrna4

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

Chrna4 Neuronal acetylcholine receptor; alpha4/beta4 (595 Activities)

Discover Target: Chrna4

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: 3422.84	Molecular Weight (Monoisotopic): 3420.6865	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: ┄

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source