(S)-4-((S)-2-((5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S)-41-((1H-imidazol-5-yl)methyl)-1,50-diamino-35-(2-amino-2-oxoethyl)-14-(4-aminobutyl)-17,29-di-sec-butyl-23,32-bis(3-guanidinopropyl)-26-(4-hydroxybenzyl)-44-((R)-1-hydroxyethyl)-5,11-diisobutyl-8,20,38-trimethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,50-heptadecaoxo-8,20-di(pent-4-enyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaazapentacontan-47-ylcarbamoyl)pyrrolidin-1-yl)-3-acetamido-4-oxobutanoic acid

ID: ALA3360770

Chembl Id: CHEMBL3360770

PubChem CID: 118724473

Max Phase: Preclinical

Molecular Formula: C102H168N30O25

Molecular Weight: 2214.65

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  C=CCCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C102H168N30O25/c1-16-20-23-39-101(14,97(156)126-68(45-54(5)6)83(142)114-52-77(106)138)131-91(150)69(46-55(7)8)123-84(143)64(29-22-25-41-103)121-94(153)80(57(10)19-4)129-98(157)102(15,40-24-21-17-2)130-90(149)66(31-27-43-113-100(109)110)119-88(147)70(47-61-33-35-63(135)36-34-61)124-93(152)79(56(9)18-3)127-85(144)65(30-26-42-112-99(107)108)118-89(148)72(49-76(105)137)122-82(141)58(11)116-87(146)71(48-62-51-111-53-115-62)125-95(154)81(59(12)133)128-86(145)67(37-38-75(104)136)120-92(151)74-32-28-44-132(74)96(155)73(50-78(139)140)117-60(13)134/h16-17,33-36,51,53-59,64-74,79-81,133,135H,1-2,18-32,37-50,52,103H2,3-15H3,(H2,104,136)(H2,105,137)(H2,106,138)(H,111,115)(H,114,142)(H,116,146)(H,117,134)(H,118,148)(H,119,147)(H,120,151)(H,121,153)(H,122,141)(H,123,143)(H,124,152)(H,125,154)(H,126,156)(H,127,144)(H,128,145)(H,129,157)(H,130,149)(H,131,150)(H,139,140)(H4,107,108,112)(H4,109,110,113)/t56-,57-,58-,59+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,81-,101-,102-/m0/s1

Standard InChI Key:  WJRBUALUGCAAAW-PBDVVGOASA-N

Alternative Forms

1. Parent:

   

   ALA3360770

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2214.65

Molecular Weight (Monoisotopic): 2213.2797

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. Gavenonis J, Jonas NE, Kritzer JA..  (2014)  Potential C-terminal-domain inhibitors of heat shock protein 90 derived from a C-terminal peptide helix.,  22  (15): [PMID:24984936] [10.1016/j.bmc.2014.06.006]

Source

Source(1):

• Scientific Literature