(S)-4-((2S,5S,8S,11S,14S,17S,20S,32R)-8-((1H-indol-3-yl)methyl)-32-((6S,9S,12S,15S,18S,21S)-6-acetamido-1-amino-12-(3-amino-3-oxopropyl)-21-benzyl-15,18-bis(3-guanidinopropyl)-9-(hydroxymethyl)-1-imino-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosanamido)-5-(carboxymethyl)-2,11-bis(3-guanidinopropyl)-14,17-diisobutyl-20,32-dimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotritriacont-24-enecarboxamido)-5-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-5-oxopentanoic acid

ID: ALA4204388

PubChem CID: 145976075

Max Phase: Preclinical

Molecular Formula: C102H165N35O24

Molecular Weight: 2265.66

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](CCCNC(=N)N)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](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C102H165N35O24/c1-55(2)47-70-88(154)129-71(48-56(3)4)92(158)136-102(7,95(161)135-68(37-39-78(142)143)87(153)127-69(80(105)146)51-77(104)141)41-21-14-12-10-8-9-11-13-20-40-101(6,94(160)134-66(35-26-46-120-100(114)115)85(151)132-74(52-79(144)145)90(156)131-73(50-59-53-121-61-30-19-18-29-60(59)61)89(155)125-65(83(149)128-70)34-25-45-119-99(112)113)137-93(159)72(49-58-27-16-15-17-28-58)130-84(150)64(33-24-44-118-98(110)111)123-82(148)63(32-23-43-117-97(108)109)124-86(152)67(36-38-76(103)140)126-91(157)75(54-138)133-81(147)62(122-57(5)139)31-22-42-116-96(106)107/h10,12,15-19,27-30,53,55-56,62-75,121,138H,8-9,11,13-14,20-26,31-52,54H2,1-7H3,(H2,103,140)(H2,104,141)(H2,105,146)(H,122,139)(H,123,148)(H,124,152)(H,125,155)(H,126,157)(H,127,153)(H,128,149)(H,129,154)(H,130,150)(H,131,156)(H,132,151)(H,133,147)(H,134,160)(H,135,161)(H,136,158)(H,137,159)(H,142,143)(H,144,145)(H4,106,107,116)(H4,108,109,117)(H4,110,111,118)(H4,112,113,119)(H4,114,115,120)/b12-10+/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,101+,102-/m0/s1

Standard InChI Key:  IZHOEXNXHILFMC-QVWYOEOVSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4204388

   ---

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: 2265.66

Molecular Weight (Monoisotopic): 2264.2767

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