(4S,7S,10S,13S)-13-((2S,3R)-1-((S)-1-((3S,6S,9S,12S,15S,18S,21R,33S,E)-12-((1H-indol-3-yl)methyl)-33-((S)-1-((S)-1-amino-5-guanidino-1-oxopentan-2-ylamino)-5-guanidino-1-oxopentan-2-ylcarbamoyl)-6,9,18-tris(3-guanidinopropyl)-3,15-diisobutyl-21,33-dimethyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotritriacont-28-en-21-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)-10-(3-amino-3-oxopropyl)-7-(hydroxymethyl)-4-isobutyl-2,5,8,11-tetraoxo-3,6,9,12-tetraazahexadecan-16-oic acid

ID: ALA4218235

PubChem CID: 145967993

Max Phase: Preclinical

Molecular Formula: C104H172N34O22

Molecular Weight: 2250.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O)[C@@H](C)O

Standard InChI:  InChI=1S/C104H172N34O22/c1-57(2)50-73(123-61(8)141)89(152)133-78(56-139)92(155)128-71(39-41-79(105)142)87(150)127-72(40-42-80(143)144)88(151)136-81(60(7)140)95(158)132-76(53-62-30-19-18-20-31-62)94(157)138-104(10)44-24-17-15-13-11-12-14-16-23-43-103(9,96(159)134-69(37-28-48-120-101(113)114)85(148)124-66(82(106)145)34-25-45-117-98(107)108)137-93(156)75(52-59(5)6)130-84(147)68(36-27-47-119-100(111)112)125-83(146)67(35-26-46-118-99(109)110)126-91(154)77(54-63-55-122-65-33-22-21-32-64(63)65)131-90(153)74(51-58(3)4)129-86(149)70(135-97(104)160)38-29-49-121-102(115)116/h12,14,18-22,30-33,55,57-60,66-78,81,122,139-140H,11,13,15-17,23-29,34-54,56H2,1-10H3,(H2,105,142)(H2,106,145)(H,123,141)(H,124,148)(H,125,146)(H,126,154)(H,127,150)(H,128,155)(H,129,149)(H,130,147)(H,131,153)(H,132,158)(H,133,152)(H,134,159)(H,135,160)(H,136,151)(H,137,156)(H,138,157)(H,143,144)(H4,107,108,117)(H4,109,110,118)(H4,111,112,119)(H4,113,114,120)(H4,115,116,121)/b14-12+/t60-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,81+,103+,104-/m1/s1

Standard InChI Key:  YMHZITCKLFEUDZ-OSLHWWBESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4218235

   ---

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: 2250.74

Molecular Weight (Monoisotopic): 2249.3385

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. Quach K, LaRochelle J, Li XH, Rhoades E, Schepartz A..  (2018)  Unique arginine array improves cytosolic localization of hydrocarbon-stapled peptides.,  26  (6): [PMID:29150077] [10.1016/j.bmc.2017.11.008]

Source

Source(1):

• Scientific Literature