(S)-4-((S)-2-((6S,9S,12S,15S,18S,21S,24S,27S,30S)-24-((1H-imidazol-5-yl)methyl)-1,33-diamino-18-(2-amino-2-oxoethyl)-6-((3S,6S,9S,12S,21S,E)-21-((S)-1-(2-amino-2-oxoethylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-6-(4-aminobutyl)-9-sec-butyl-3-isobutyl-12,21-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohenicos-16-en-12-ylcarbamoyl)-12-sec-butyl-15-(3-guanidinopropyl)-9-(4-hydroxybenzyl)-27-((R)-1-hydroxyethyl)-1-imino-21-methyl-8,11,14,17,20,23,26,29,33-nonaoxo-2,7,10,13,16,19,22,25,28-nonaazatritriacontan-30-ylcarbamoyl)pyrrolidin-1-yl)-3-acetamido-4-oxobutanoic acid

ID: ALA3360769

Chembl Id: CHEMBL3360769

PubChem CID: 118724472

Max Phase: Preclinical

Molecular Formula: C100H164N30O25

Molecular Weight: 2186.60

Molecule Type: Small molecule

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@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC1=O

Standard InChI:  InChI=1S/C100H164N30O25/c1-14-54(7)77(125-83(142)63(28-24-40-110-97(105)106)116-87(146)70(47-74(103)135)120-80(139)56(9)114-85(144)69(46-60-49-109-51-113-60)123-93(152)79(57(10)131)126-84(143)65(35-36-73(102)134)118-90(149)72-30-26-42-130(72)94(153)71(48-76(137)138)115-58(11)132)91(150)122-68(45-59-31-33-61(133)34-32-59)86(145)117-64(29-25-41-111-98(107)108)88(147)128-100(13)38-22-19-17-16-18-21-37-99(12,95(154)124-66(43-52(3)4)81(140)112-50-75(104)136)129-89(148)67(44-53(5)6)121-82(141)62(27-20-23-39-101)119-92(151)78(55(8)15-2)127-96(100)155/h16-17,31-34,49,51-57,62-72,77-79,131,133H,14-15,18-30,35-48,50,101H2,1-13H3,(H2,102,134)(H2,103,135)(H2,104,136)(H,109,113)(H,112,140)(H,114,144)(H,115,132)(H,116,146)(H,117,145)(H,118,149)(H,119,151)(H,120,139)(H,121,141)(H,122,150)(H,123,152)(H,124,154)(H,125,142)(H,126,143)(H,127,155)(H,128,147)(H,129,148)(H,137,138)(H4,105,106,110)(H4,107,108,111)/b17-16+/t54-,55-,56-,57+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,99-,100-/m0/s1

Standard InChI Key:  CRIVOMIKZKRTDJ-PBYLTTTQSA-N

Alternative Forms

1. Parent:

   

   ALA3360769

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2186.60

Molecular Weight (Monoisotopic): 2185.2484

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