(S)-N1-((S)-4-amino-1-((S)-1-((S)-2-((6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S)-1-amino-15-(2-amino-2-oxoethyl)-21,42,45-tris(4-aminobutyl)-12,48-di-sec-butyl-51-carbamoyl-9-(4-hydroxybenzyl)-1-imino-18,27,36-triisobutyl-24,30,33,39,53-pentamethyl-7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-pentadecaoxo-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazatetrapentacontan-6-ylcarbamoyl)pyrrolidin-1-yl)-5-guanidino-1-oxopentan-2-ylamino)-1,4-dioxobutan-2-yl)-2-((S)-2-((R)-3-(4-hydroxyphenyl)-2-(N-methyl-2-phenylacetamido)propanamido)-3-phenylpropanamido)pentanediamide

ID: ALA4531692

PubChem CID: 155546311

Max Phase: Preclinical

Molecular Formula: C132H211N35O28

Molecular Weight: 2736.36

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C132H211N35O28/c1-18-75(11)107(128(193)156-93(109(139)174)61-71(3)4)164-118(183)89(41-28-31-57-135)151-115(180)88(40-27-30-56-134)150-111(176)79(15)149-120(185)95(63-73(7)8)157-112(177)78(14)146-110(175)77(13)148-119(184)94(62-72(5)6)158-113(178)80(16)147-114(179)87(39-26-29-55-133)152-121(186)96(64-74(9)10)159-124(189)100(70-105(138)172)163-129(194)108(76(12)19-2)165-125(190)98(66-83-45-49-85(168)50-46-83)160-116(181)90(42-32-58-144-131(140)141)154-126(191)101-44-34-60-167(101)130(195)92(43-33-59-145-132(142)143)155-123(188)99(69-104(137)171)161-117(182)91(53-54-103(136)170)153-122(187)97(65-81-35-22-20-23-36-81)162-127(192)102(67-84-47-51-86(169)52-48-84)166(17)106(173)68-82-37-24-21-25-38-82/h20-25,35-38,45-52,71-80,87-102,107-108,168-169H,18-19,26-34,39-44,53-70,133-135H2,1-17H3,(H2,136,170)(H2,137,171)(H2,138,172)(H2,139,174)(H,146,175)(H,147,179)(H,148,184)(H,149,185)(H,150,176)(H,151,180)(H,152,186)(H,153,187)(H,154,191)(H,155,188)(H,156,193)(H,157,177)(H,158,178)(H,159,189)(H,160,181)(H,161,182)(H,162,192)(H,163,194)(H,164,183)(H,165,190)(H4,140,141,144)(H4,142,143,145)/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,107-,108-/m0/s1

Standard InChI Key:  HOCOSZYTWBIRKJ-MUPBVYIKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4531692

   ---

Molecule Features

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: 2736.36

Molecular Weight (Monoisotopic): 2734.6163

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. Peterková L, Kmoníčková E, Ruml T, Rimpelová S..  (2020)  Sarco/Endoplasmic Reticulum Calcium ATPase Inhibitors: Beyond Anticancer Perspective.,  63  (5): [PMID:32030976] [10.1021/acs.jmedchem.9b01509]

Source

Source(1):

• Scientific Literature