(S)-N1-((S)-4-amino-1-((S)-1-((S)-2-((6S,9S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S)-1-amino-22-(2-amino-2-oxoethyl)-28,49,52-tris(4-aminobutyl)-19,55-di-sec-butyl-58-carbamoyl-9-(4-hydroxybenzyl)-1-imino-25,34,43-triisobutyl-31,37,40,46,60-pentamethyl-7,10,17,20,23,26,29,32,35,38,41,44,47,50,53,56-hexadecaoxo-2,8,11,18,21,24,27,30,33,36,39,42,45,48,51,54,57-heptadecaazahenhexacontan-6-ylcarbamoyl)pyrrolidin-1-yl)-5-guanidino-1-oxopentan-2-ylamino)-1,4-dioxobutan-2-yl)-2-((R)-3-(4-hydroxyphenyl)-2-(N-methyl-2-phenylacetamido)propanamido)pentanediamide

ID: ALA4436782

PubChem CID: 155512083

Max Phase: Preclinical

Molecular Formula: C129H213N35O28

Molecular Weight: 2702.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CCCCCNC(=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](Cc1ccc(O)cc1)N(C)C(=O)Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C129H213N35O28/c1-18-74(11)105(161-103(170)43-24-21-31-57-141-112(177)95(65-81-44-48-83(165)49-45-81)158-115(180)88(40-32-58-142-128(137)138)151-123(188)98-42-34-60-164(98)127(192)90(41-33-59-143-129(139)140)153-121(186)96(68-101(134)168)159-116(181)89(52-53-100(133)167)152-124(189)99(66-82-46-50-84(166)51-47-82)163(17)104(171)67-80-35-22-20-23-36-80)125(190)160-97(69-102(135)169)122(187)157-94(64-73(9)10)120(185)150-85(37-25-28-54-130)113(178)145-79(16)111(176)156-92(62-71(5)6)118(183)146-76(13)108(173)144-77(14)110(175)155-93(63-72(7)8)119(184)147-78(15)109(174)148-86(38-26-29-55-131)114(179)149-87(39-27-30-56-132)117(182)162-106(75(12)19-2)126(191)154-91(107(136)172)61-70(3)4/h20,22-23,35-36,44-51,70-79,85-99,105-106,165-166H,18-19,21,24-34,37-43,52-69,130-132H2,1-17H3,(H2,133,167)(H2,134,168)(H2,135,169)(H2,136,172)(H,141,177)(H,144,173)(H,145,178)(H,146,183)(H,147,184)(H,148,174)(H,149,179)(H,150,185)(H,151,188)(H,152,189)(H,153,186)(H,154,191)(H,155,175)(H,156,176)(H,157,187)(H,158,180)(H,159,181)(H,160,190)(H,161,170)(H,162,182)(H4,137,138,142)(H4,139,140,143)/t74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,105-,106-/m0/s1

Standard InChI Key:  KLYCMPMJVQOHNT-PPDGEFIQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4436782

   ---

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: 2702.34

Molecular Weight (Monoisotopic): 2700.6319

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