(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)-8-((1H-indol-3-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-38-methyl-20-(2-(methylthio)ethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,50-heptadecaoxo-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: ALA3360775

Chembl Id: CHEMBL3360775

PubChem CID: 118724478

Max Phase: Preclinical

Molecular Formula: C102H161N31O25S

Molecular Weight: 2253.67

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[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(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C102H161N31O25S/c1-13-53(7)81(97(155)123-64(24-17-18-35-103)87(145)126-70(41-52(5)6)92(150)127-72(43-59-47-114-63-23-16-15-22-62(59)63)94(152)125-69(40-51(3)4)85(143)115-49-79(106)139)131-90(148)68(34-39-159-12)121-86(144)65(25-19-36-112-101(107)108)119-93(151)71(42-58-28-30-61(136)31-29-58)128-98(156)82(54(8)14-2)130-88(146)66(26-20-37-113-102(109)110)120-95(153)74(45-78(105)138)124-84(142)55(9)117-91(149)73(44-60-48-111-50-116-60)129-99(157)83(56(10)134)132-89(147)67(32-33-77(104)137)122-96(154)76-27-21-38-133(76)100(158)75(46-80(140)141)118-57(11)135/h15-16,22-23,28-31,47-48,50-56,64-76,81-83,114,134,136H,13-14,17-21,24-27,32-46,49,103H2,1-12H3,(H2,104,137)(H2,105,138)(H2,106,139)(H,111,116)(H,115,143)(H,117,149)(H,118,135)(H,119,151)(H,120,153)(H,121,144)(H,122,154)(H,123,155)(H,124,142)(H,125,152)(H,126,145)(H,127,150)(H,128,156)(H,129,157)(H,130,146)(H,131,148)(H,132,147)(H,140,141)(H4,107,108,112)(H4,109,110,113)/t53-,54-,55-,56+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,81-,82-,83-/m0/s1

Standard InChI Key:  LNINATMVEXZRHJ-VILYATFLSA-N

Alternative Forms

1. Parent:

   

   ALA3360775

   ---

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: 2253.67

Molecular Weight (Monoisotopic): 2252.2001

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