(2S)-2-[(2S)-2-[(2S)-2-{[(1R,4S,7R,10S,16S,19S,22S,25S,31S,37S,43S,46R,51R,54S,57S,60S,63S,69R,72S,78S,84S,87R)-78-(4-aminobutyl)-87-(2-aminoacetamido)-60-benzyl-43-[(2S)-butan-2-yl]-4,57-bis(3-carbamimidamidopropyl)-84-(2-carboxyethyl)-19,25-bis[(1R)-1-hydroxyethyl]-54-(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-63-(2-methylpropyl)-2,5,8,11,17,20,23,26,32,35,38,41,44,53,56,59,62,65,68,71,77,80,83,86,93,96,99,102-octacosaoxo-22,37-bis(propan-2-yl)-48,49,89,90,104,105-hexathia-3,6,9,12,18,21,24,27,33,36,39,42,45,52,55,58,61,64,67,70,76,79,82,85,92,95,98,101-octacosaazahexacyclo[49.40.11.4^{7,69}.0^{12,16}.0^{27,31}.0^{72,76}]106n-46-yl]formamido}-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanoic acid

ID: ALA1078514

PubChem CID: 46883522

Max Phase: Preclinical

Molecular Formula: C134H207N41O42S6

Molecular Weight: 3256.78

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)NC1=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C134H207N41O42S6/c1-11-67(8)105-127(211)167-90(121(205)162-81(54-176)115(199)161-82(55-177)116(200)163-84(57-179)132(216)217)63-223-218-58-85-109(193)146-48-96(184)144-47-95(183)145-49-97(185)154-88-61-221-220-60-87(153-94(182)45-136)118(202)157-76(34-35-102(190)191)108(192)147-50-98(186)151-77(28-17-18-36-135)129(213)173-39-22-32-92(173)123(207)166-86(110(194)148-51-99(187)152-78(42-64(2)3)113(197)158-79(43-70-24-13-12-14-25-70)114(198)155-74(29-19-37-141-133(137)138)111(195)160-83(56-178)117(201)164-85)59-219-222-62-89(165-112(196)75(156-119(88)203)30-20-38-142-134(139)140)120(204)159-80(44-71-46-143-73-27-16-15-26-72(71)73)130(214)174-40-23-33-93(174)124(208)171-106(68(9)180)128(212)170-104(66(6)7)126(210)172-107(69(10)181)131(215)175-41-21-31-91(175)122(206)149-52-100(188)168-103(65(4)5)125(209)150-53-101(189)169-105/h12-16,24-27,46,64-69,74-93,103-107,143,176-181H,11,17-23,28-45,47-63,135-136H2,1-10H3,(H,144,184)(H,145,183)(H,146,193)(H,147,192)(H,148,194)(H,149,206)(H,150,209)(H,151,186)(H,152,187)(H,153,182)(H,154,185)(H,155,198)(H,156,203)(H,157,202)(H,158,197)(H,159,204)(H,160,195)(H,161,199)(H,162,205)(H,163,200)(H,164,201)(H,165,196)(H,166,207)(H,167,211)(H,168,188)(H,169,189)(H,170,212)(H,171,208)(H,172,210)(H,190,191)(H,216,217)(H4,137,138,141)(H4,139,140,142)/t67-,68+,69+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,103-,104-,105-,106-,107-/m0/s1

Standard InChI Key:  NBLTXINQTJDPAB-PFJGMMEWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1078514

   H-Gly-Cys(1)-Glu-Gly-Lys-Pro-Cys(2)-Gly-Leu-Phe-Arg-Ser-Cys(3)-Gly-Gly-Gly-Cys(1)-Arg-Cys(2)-Trp-Pro-Thr-Val-Thr-Pro-Gly-Val-Gly-Ile-Cys(3)-Ser-Ser-Ser-OH

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3256.78

Molecular Weight (Monoisotopic): 3254.3647

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. Chan LY, Wang CK, Major JM, Greenwood KP, Lewis RJ, Craik DJ, Daly NL..  (2009)  Isolation and characterization of peptides from Momordica cochinchinensis seeds.,  72  (8): [PMID:19711988] [10.1021/np900174n]

Source

Source(1):

• Scientific Literature