(6S,9S,12S,15S)-15-((S)-1-((S)-1-((3S,6S,9S,12S,15S,18S,21R,33S)-12-((1H-indol-3-yl)methyl)-33-((S)-4-carboxy-1-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-1-oxobutan-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)-5-guanidino-1-oxopentan-2-ylcarbamoyl)-6-acetamido-1-amino-12-(3-amino-3-oxopropyl)-9-(hydroxymethyl)-1-imino-7,10,13-trioxo-2,8,11,14-tetraazaoctadecan-18-oic acid

ID: ALA4215636

PubChem CID: 145971607

Max Phase: Preclinical

Molecular Formula: C103H167N35O24

Molecular Weight: 2279.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)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](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)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

Standard InChI:  InChI=1S/C103H167N35O24/c1-56(2)49-72-90(156)133-75(52-60-54-122-62-30-19-18-29-61(60)62)91(157)126-64(32-23-45-118-98(109)110)83(149)124-65(33-24-46-119-99(111)112)84(150)131-73(50-57(3)4)93(159)137-103(7,96(162)136-70(38-41-80(145)146)89(155)129-71(81(106)147)53-78(105)142)43-21-14-12-10-8-9-11-13-20-42-102(6,95(161)135-67(86(152)130-72)35-26-48-121-101(115)116)138-94(160)74(51-59-27-16-15-17-28-59)132-85(151)66(34-25-47-120-100(113)114)125-88(154)69(37-40-79(143)144)127-87(153)68(36-39-77(104)141)128-92(158)76(55-139)134-82(148)63(123-58(5)140)31-22-44-117-97(107)108/h10,12,15-19,27-30,54,56-57,63-76,122,139H,8-9,11,13-14,20-26,31-53,55H2,1-7H3,(H2,104,141)(H2,105,142)(H2,106,147)(H,123,140)(H,124,149)(H,125,154)(H,126,157)(H,127,153)(H,128,158)(H,129,155)(H,130,152)(H,131,150)(H,132,151)(H,133,156)(H,134,148)(H,135,161)(H,136,162)(H,137,159)(H,138,160)(H,143,144)(H,145,146)(H4,107,108,117)(H4,109,110,118)(H4,111,112,119)(H4,113,114,120)(H4,115,116,121)/b12-10+/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,102+,103-/m0/s1

Standard InChI Key:  IJIWITQSOWQUOF-VPVNMPMZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4215636

   ---

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: 2279.69

Molecular Weight (Monoisotopic): 2278.2923

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