(9S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S,70S)-70-((S)-2-((S)-2-acetamido-3-(1H-imidazol-4-yl)propanamido)-3-hydroxypropanamido)-13,58-bis(2-amino-2-oxoethyl)-1-((2S,5S,8S,11S)-2-(2-amino-2-oxoethyl)-8-(4-aminobutyl)-5-isobutyl-3,6,9-trioxo-1,4,7,10-tetraazacyclopentadecan-11-yl)-61-((2S,3R)-2-((S)-2-((S)-2-amino-3-methylbutanamido)-3-phenylpropanamido)-3-hydroxybutanamido)-37-(3-amino-3-oxopropyl)-22,25,40,49-tetrakis(4-aminobutyl)-34-butyl-43-(3-guanidinopropyl)-19,55-bis(4-hydroxybenzyl)-9,52-bis((R)-1-hydroxyethyl)-16,46-diisobutyl-28,31,67-trimethyl-1,4,7,10,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,64,66,69-tetracosaoxo-65-oxa-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,68-henicosaazadoheptacontan-72-oic acid

ID: ALA4291419

Cas Number: 159427-08-4

PubChem CID: 16131327

Product Number: rp174919, Order Now?

Max Phase: Preclinical

Molecular Formula: C160H258N46O46

Molecular Weight: 3562.10

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This product is currently unavailable

Names and Identifiers

Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)OC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCCN[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)[C@@H](C)O

Standard InChI: InChI=1S/C160H258N46O46/c1-17-18-37-98(134(226)180-84(10)131(223)179-85(11)132(224)183-99(38-22-28-57-161)135(227)187-102(41-25-31-60-164)139(231)196-111(68-92-45-49-95(212)50-46-92)148(240)195-110(66-82(6)7)147(239)199-116(73-122(169)217)153(245)206-158(250)128(87(13)208)203-124(219)77-176-123(218)76-177-133(225)97-43-27-33-62-174-107(71-120(167)215)143(235)194-109(65-81(4)5)146(238)188-101(136(228)184-97)40-24-30-59-163)185-141(233)105(53-55-119(166)214)190-137(229)100(39-23-29-58-162)186-138(230)104(44-34-63-175-160(171)172)189-145(237)108(64-80(2)3)193-140(232)103(42-26-32-61-165)191-156(248)129(88(14)209)204-151(243)112(69-93-47-51-96(213)52-48-93)197-150(242)115(72-121(168)216)198-142(234)106(192-157(249)130(89(15)210)205-152(244)113(67-91-35-20-19-21-36-91)201-155(247)127(170)83(8)9)54-56-126(222)252-159(251)86(12)181-144(236)117(74-125(220)221)200-154(246)118(78-207)202-149(241)114(182-90(16)211)70-94-75-173-79-178-94/h19-21,35-36,45-52,75,79-89,97-118,127-130,174,207-210,212-213H,17-18,22-34,37-44,53-74,76-78,161-165,170H2,1-16H3,(H2,166,214)(H2,167,215)(H2,168,216)(H2,169,217)(H,173,178)(H,176,218)(H,177,225)(H,179,223)(H,180,226)(H,181,236)(H,182,211)(H,183,224)(H,184,228)(H,185,233)(H,186,230)(H,187,227)(H,188,238)(H,189,237)(H,190,229)(H,191,248)(H,192,249)(H,193,232)(H,194,235)(H,195,240)(H,196,231)(H,197,242)(H,198,234)(H,199,239)(H,200,246)(H,201,247)(H,202,241)(H,203,219)(H,204,243)(H,205,244)(H,220,221)(H4,171,172,175)(H,206,245,250)/t84-,85-,86-,87+,88+,89+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,127-,128-,129-,130-/m0/s1

Standard InChI Key: MHCMFKNGHCJIDZ-RQYGEWOISA-N

Molfile:

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M  END

Associated Targets(Human)

CTRC Tchem Chymotrypsin (134 Activities)

Discover Target: CTRC

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

DPP4 Tclin Dipeptidyl peptidase IV (7109 Activities)

Discover Target: DPP4

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: 3562.10	Molecular Weight (Monoisotopic): 3559.9263	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(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source