(4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S)-40-((7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S)-28-((1H-imidazol-5-yl)methyl)-7,10-bis(2-amino-2-oxoethyl)-25,37-di-sec-butyl-1-(2-(carboxymethoxy)-5-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl)-13-(4-hydroxybenzyl)-16-((S)-1-hydroxyethyl)-19,31-bis(hydroxymethyl)-22,34-diisobutyl-1,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-2,6,9,12,15,18,21,24,27,30,33,36-dodecaazaoctatriacontanamido)-13,28-bis(2-amino-2-oxoethyl)-7,22,25,31-tetrakis(3-amino-3-oxopropyl)-4-((S)-1-((S)-1-amino-4-methyl-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-16-(4-aminobutyl)-10,19,37-tris(2-carboxyethyl)-34-(hydroxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-5,8,11,14,17,20,23,26,29,32,35,38-dodecaazatritetracontane-1,43-dioic acid

ID: ALA2326372

PubChem CID: 71718169

Max Phase: Preclinical

Molecular Formula: C149H228N40O54

Molecular Weight: 3443.69

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCNC(=O)c1cc(-n2c(C)ccc2C)ccc1OCC(=O)O)[C@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI: InChI=1S/C149H228N40O54/c1-16-71(11)120(186-141(234)93(52-69(7)8)176-145(238)102(63-191)184-136(229)96(55-77-61-160-66-162-77)182-148(241)121(72(12)17-2)187-142(235)94(53-70(9)10)177-146(239)103(64-192)185-149(242)122(75(15)193)188-143(236)95(54-76-23-26-79(194)27-24-76)178-140(233)100(60-112(158)202)181-137(230)97(57-109(155)199)163-113(203)47-49-161-124(217)80-56-78(189-73(13)21-22-74(189)14)25-37-104(80)243-65-119(214)215)147(240)173-90(36-46-118(212)213)131(224)169-89(35-45-117(210)211)134(227)183-101(62-190)144(237)172-85(31-41-108(154)198)132(225)180-99(59-111(157)201)138(231)170-84(30-40-107(153)197)128(221)165-82(28-38-105(151)195)126(219)167-86(32-42-114(204)205)129(222)164-81(20-18-19-48-150)125(218)179-98(58-110(156)200)139(232)171-87(33-43-115(206)207)130(223)166-83(29-39-106(152)196)127(220)168-88(34-44-116(208)209)133(226)175-92(51-68(5)6)135(228)174-91(123(159)216)50-67(3)4/h21-27,37,56,61,66-72,75,81-103,120-122,190-194H,16-20,28-36,38-55,57-60,62-65,150H2,1-15H3,(H2,151,195)(H2,152,196)(H2,153,197)(H2,154,198)(H2,155,199)(H2,156,200)(H2,157,201)(H2,158,202)(H2,159,216)(H,160,162)(H,161,217)(H,163,203)(H,164,222)(H,165,221)(H,166,223)(H,167,219)(H,168,220)(H,169,224)(H,170,231)(H,171,232)(H,172,237)(H,173,240)(H,174,228)(H,175,226)(H,176,238)(H,177,239)(H,178,233)(H,179,218)(H,180,225)(H,181,230)(H,182,241)(H,183,227)(H,184,229)(H,185,242)(H,186,234)(H,187,235)(H,188,236)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)/t71-,72-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,120-,121-,122-/m0/s1

Standard InChI Key: VZGGBNBVHYASQQ-ARIVZYANSA-N

Molfile:

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M  END

Associated Targets(non-human)

Kidney (678 Activities)

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

Liver (4264 Activities)

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

Human immunodeficiency virus 1 (70413 Activities)

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

Rattus norvegicus (775804 Activities)

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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: 3443.69	Molecular Weight (Monoisotopic): 3441.6325	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. Wang C, Shi W, Cai L, Lu L, Wang Q, Zhang T, Li J, Zhang Z, Wang K, Xu L, Jiang X, Jiang S, Liu K.. (2013) Design, synthesis, and biological evaluation of highly potent small molecule-peptide conjugates as new HIV-1 fusion inhibitors., 56 (6): [PMID:23458727] [10.1021/jm3018964]

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source