(3S,6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-39-((3S,6S,9S,12S,15S)-1-((4R,7S,10R)-10-((2S,5S,11S,14S,17S)-17-amino-2-benzyl-11-(carboxymethyl)-5-((R)-1-hydroxyethyl)-14-(hydroxymethyl)-18-(1H-imidazol-5-yl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaoctadecanamido)-7-(hydroxymethyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundecan-4-yl)-15-(3-amino-3-oxopropyl)-9-(3-guanidinopropyl)-3-(4-hydroxybenzyl)-6-(hydroxymethyl)-12-isobutyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecanamido)-12,24-bis(3-amino-3-oxopropyl)-3-carbamoyl-21,30-bis(3-guanidinopropyl)-36-(hydroxymethyl)-6,15,18,27-tetraisobutyl-2,33-dimethyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazahentetracontan-41-oic acid

ID: ALA1256314

Max Phase: Preclinical

Molecular Formula: C129H208N42O40S2

Molecular Weight: 3051.47

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C

Standard InChI:  InChI=1S/C129H208N42O40S2/c1-59(2)39-78(119(204)171-100(64(11)12)102(134)187)149-96(181)50-145-105(190)75(30-33-93(131)178)153-112(197)81(42-62(7)8)159-115(200)82(43-63(9)10)158-108(193)73(24-19-37-143-128(137)138)151-110(195)76(31-34-94(132)179)154-113(198)79(40-60(3)4)156-107(192)72(23-18-36-142-127(135)136)150-103(188)65(13)148-120(205)87(52-172)165-118(203)86(48-99(185)186)162-111(196)77(32-35-95(133)180)155-114(199)80(41-61(5)6)157-109(194)74(25-20-38-144-129(139)140)152-121(206)89(54-174)166-116(201)83(45-68-26-28-70(177)29-27-68)160-124(209)91-56-212-213-57-92(125(210)167-90(55-175)123(208)169-91)168-117(202)84(44-67-21-16-15-17-22-67)163-126(211)101(66(14)176)170-97(182)51-146-106(191)85(47-98(183)184)161-122(207)88(53-173)164-104(189)71(130)46-69-49-141-58-147-69/h15-17,21-22,26-29,49,58-66,71-92,100-101,172-177H,18-20,23-25,30-48,50-57,130H2,1-14H3,(H2,131,178)(H2,132,179)(H2,133,180)(H2,134,187)(H,141,147)(H,145,190)(H,146,191)(H,148,205)(H,149,181)(H,150,188)(H,151,195)(H,152,206)(H,153,197)(H,154,198)(H,155,199)(H,156,192)(H,157,194)(H,158,193)(H,159,200)(H,160,209)(H,161,207)(H,162,196)(H,163,211)(H,164,189)(H,165,203)(H,166,201)(H,167,210)(H,168,202)(H,169,208)(H,170,182)(H,171,204)(H,183,184)(H,185,186)(H4,135,136,142)(H4,137,138,143)(H4,139,140,144)/t65-,66+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,100-,101-/m0/s1

Standard InChI Key:  HZIIFOFEPLDDNI-GDBVFDKBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1256314

   ---

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: 3051.47

Molecular Weight (Monoisotopic): 3049.4974

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. Dong M, Pinon DI, Bordner AJ, Miller LJ..  (2010)  Elucidation of the active conformation of the amino terminus of receptor-bound secretin using intramolecular disulfide bond constraints.,  20  (20): [PMID:20813522] [10.1016/j.bmcl.2010.08.062]

Source

Source(1):

• Scientific Literature