(4S,7S,10S,13S)-13-((2S,3R)-1-((S)-1-((3S,6S,9S,12S,15S,18S,21R,33S)-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-oxopropan-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: ALA4213828

PubChem CID: 145967262

Max Phase: Preclinical

Molecular Formula: C98H168N34O22

Molecular Weight: 2174.64

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](C)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/C98H168N34O22/c1-52(2)46-68(118-57(9)135)84(147)127-72(51-133)87(150)123-66(35-37-73(99)136)82(145)122-67(36-38-74(137)138)83(146)130-75(56(8)134)89(152)117-55(7)77(140)131-97(10)39-21-17-15-13-12-14-16-18-22-40-98(11,91(154)128-64(33-26-44-114-95(107)108)80(143)119-61(76(100)139)30-23-41-111-92(101)102)132-88(151)70(48-54(5)6)125-79(142)63(32-25-43-113-94(105)106)120-78(141)62(31-24-42-112-93(103)104)121-86(149)71(49-58-50-116-60-29-20-19-28-59(58)60)126-85(148)69(47-53(3)4)124-81(144)65(129-90(97)153)34-27-45-115-96(109)110/h14,16,19-20,28-29,50,52-56,61-72,75,116,133-134H,12-13,15,17-18,21-27,30-49,51H2,1-11H3,(H2,99,136)(H2,100,139)(H,117,152)(H,118,135)(H,119,143)(H,120,141)(H,121,149)(H,122,145)(H,123,150)(H,124,144)(H,125,142)(H,126,148)(H,127,147)(H,128,154)(H,129,153)(H,130,146)(H,131,140)(H,132,151)(H,137,138)(H4,101,102,111)(H4,103,104,112)(H4,105,106,113)(H4,107,108,114)(H4,109,110,115)/b16-14+/t55-,56+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,75-,97+,98-/m0/s1

Standard InChI Key:  CUBISUOUEHNHSD-HZDZXPIOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4213828

   ---

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: 2174.64

Molecular Weight (Monoisotopic): 2173.3072

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