(3R,6S,9S,12S,15S,18S,24R,27S,30R,33S,36S,39S,42S,45R,48S,51S)-36-(2-amino-2-oxoethyl)-33,39-bis(4-aminobutyl)-1-((S)-1-((3R,9S,12S,15R,18S,21S,24S)-21-benzyl-24-sec-butyl-9-(2-carboxyethyl)-1-((S)-1-((S)-3-hydroxy-2-((S)-pyrrolidine-2-carboxamido)propanoyl)pyrrolidin-2-yl)-12-(hydroxymethyl)-18-isopropyl-3,15-bis(mercaptomethyl)-1,4,7,10,13,16,19,22-octaoxo-2,5,8,11,14,17,20,23-octaazapentacosane)pyrrolidin-2-yl)-6,18-di-sec-butyl-51-(3-guanidinopropyl)-48-(4-hydroxybenzyl)-9,27-bis(hydroxymethyl)-15-isobutyl-42-isopropyl-3,24,30,45-tetrakis(mercaptomethyl)-12-methyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-heptadecaoxo-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-heptadecaazadopentacontan-52-oic acid

ID: ALA4095247

PubChem CID: 137652640

Max Phase: Preclinical

Molecular Formula: C131H213N35O38S6

Molecular Weight: 3078.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C131H213N35O38S6/c1-14-67(10)101(124(197)140-53-97(174)143-88(59-206)117(190)152-85(56-169)116(189)155-89(60-207)118(191)145-75(30-20-22-42-132)107(180)149-82(51-95(134)172)111(184)144-76(31-21-23-43-133)109(182)160-100(66(8)9)126(199)159-90(61-208)119(192)148-80(50-72-36-38-73(171)39-37-72)110(183)146-78(130(203)204)33-25-45-138-131(135)136)162-112(185)79(48-64(4)5)147-104(177)70(13)141-114(187)83(54-167)153-127(200)102(68(11)15-2)163-121(194)92(63-210)158-123(196)94-35-27-47-166(94)129(202)103(69(12)16-3)164-113(186)81(49-71-28-18-17-19-29-71)150-125(198)99(65(6)7)161-120(193)91(62-209)156-115(188)84(55-168)151-108(181)77(40-41-98(175)176)142-96(173)52-139-105(178)87(58-205)157-122(195)93-34-26-46-165(93)128(201)86(57-170)154-106(179)74-32-24-44-137-74/h17-19,28-29,36-39,64-70,74-94,99-103,137,167-171,205-210H,14-16,20-27,30-35,40-63,132-133H2,1-13H3,(H2,134,172)(H,139,178)(H,140,197)(H,141,187)(H,142,173)(H,143,174)(H,144,184)(H,145,191)(H,146,183)(H,147,177)(H,148,192)(H,149,180)(H,150,198)(H,151,181)(H,152,190)(H,153,200)(H,154,179)(H,155,189)(H,156,188)(H,157,195)(H,158,196)(H,159,199)(H,160,182)(H,161,193)(H,162,185)(H,163,194)(H,164,186)(H,175,176)(H,203,204)(H4,135,136,138)/t67-,68-,69-,70-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,99-,100-,101-,102-,103-/m0/s1

Standard InChI Key:  AKRQUACHRNXHCU-AXQSFELPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4095247

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3078.75

Molecular Weight (Monoisotopic): 3076.4135

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. Pinto MF, Silva ON, Viana JC, Porto WF, Migliolo L, B da Cunha N, Gomes N, Fensterseifer IC, Colgrave ML, Craik DJ, Dias SC, Franco OL..  (2016)  Characterization of a Bioactive Acyclotide from Palicourea rigida.,  79  (11): [PMID:27809507] [10.1021/acs.jnatprod.6b00270]

Source

Source(1):

• Scientific Literature