(2S)-2-{[(1R,4S,7S,13S,16S,19S,28S,31S,36R,39S,42S,45S,48S,51S,54R,57S,60S,66S,69S,72S,75R,80R,83S,89S,92S,95S)-75-amino-66-(4-aminobutyl)-19,28-bis[(2S)-butan-2-yl]-7,39,69-tris(2-carbamoylethyl)-60-(2-carboxyethyl)-83-(carboxymethyl)-4-[(1R)-1-hydroxyethyl]-51-(hydroxymethyl)-45,57,92-tris[(4-hydroxyphenyl)methyl]-95-(1H-imidazol-5-ylmethyl)-72-methyl-42-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62,65,68,71,74,81,84,90,93,96,103-octacosaoxo-16,48-bis(propan-2-yl)-33,34,77,78,99,100-hexathia-3,6,9,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61,64,67,70,73,82,85,91,94,97,102-octacosaazapentacyclo[52.43.4.2^{36,80}.0^{9,13}.0^{85,89}]103n-31-yl]formamido}propanoic acid

ID: ALA3581563

PubChem CID: 122178945

Max Phase: Preclinical

Molecular Formula: C138H204N36O43S6

Molecular Weight: 3247.76

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CSSC[C@H](C(=O)N[C@@H](C)C(=O)O)NC1=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC3=O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N2

Standard InChI:  InChI=1S/C138H204N36O43S6/c1-14-67(9)109-131(209)147-53-102(183)145-54-104(185)168-110(68(10)15-2)134(212)167-92(124(202)150-70(12)138(216)217)58-220-222-61-95-127(205)166-93-59-219-218-57-79(140)113(191)149-69(11)112(190)152-82(35-39-99(141)180)116(194)153-80(20-16-17-43-139)114(192)146-55-103(184)151-81(38-42-105(186)187)115(193)157-86(47-72-23-29-76(177)30-24-72)121(199)164-94(126(204)162-91(56-175)123(201)169-107(65(5)6)132(210)160-88(49-74-27-33-78(179)34-28-74)120(198)156-85(46-64(3)4)118(196)154-83(117(195)163-95)36-40-100(142)181)60-221-223-62-96(128(206)172-111(71(13)176)135(213)155-84(37-41-101(143)182)136(214)173-44-19-22-98(173)130(208)170-108(66(7)8)133(211)171-109)165-122(200)89(50-75-52-144-63-148-75)158-119(197)87(48-73-25-31-77(178)32-26-73)159-129(207)97-21-18-45-174(97)137(215)90(51-106(188)189)161-125(93)203/h23-34,52,63-71,79-98,107-111,175-179H,14-22,35-51,53-62,139-140H2,1-13H3,(H2,141,180)(H2,142,181)(H2,143,182)(H,144,148)(H,145,183)(H,146,192)(H,147,209)(H,149,191)(H,150,202)(H,151,184)(H,152,190)(H,153,194)(H,154,196)(H,155,213)(H,156,198)(H,157,193)(H,158,197)(H,159,207)(H,160,210)(H,161,203)(H,162,204)(H,163,195)(H,164,199)(H,165,200)(H,166,205)(H,167,212)(H,168,185)(H,169,201)(H,170,208)(H,171,211)(H,172,206)(H,186,187)(H,188,189)(H,216,217)/t67-,68-,69-,70-,71+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93-,94-,95-,96-,97-,98-,107-,108-,109-,110-,111-/m0/s1

Standard InChI Key:  MZSHQKQCQAHEKK-JGGRNGRYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3581563

   ---

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: 3247.76

Molecular Weight (Monoisotopic): 3245.3207

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. Nguyen PQ, Luu TT, Bai Y, Nguyen GK, Pervushin K, Tam JP..  (2015)  Allotides: Proline-Rich Cystine Knot α-Amylase Inhibitors from Allamanda cathartica.,  78  (4): [PMID:25832441] [10.1021/np500866c]

Source

Source(1):

• Scientific Literature