(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S)-41-((S)-2-((S)-2-((S)-2-acetamido-3-phenylpropanamido)-5-amino-5-oxopentanamido)propanamido)-1-amino-11-(2-amino-2-oxoethyl)-32-(3-amino-3-oxopropyl)-5-benzyl-14,17,38-tri-sec-butyl-2-(4-hydroxybenzyl)-8-((R)-1-hydroxyethyl)-23-(hydroxymethyl)-20,29-diisobutyl-35-methyl-26-(2-(methylthio)ethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaazatetratetracontan-44-oic acid

ID: ALA3360761

Chembl Id: CHEMBL3360761

PubChem CID: 118724464

Max Phase: Preclinical

Molecular Formula: C96H147N21O26S

Molecular Weight: 2043.42

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC

Standard InChI:  InChI=1S/C96H147N21O26S/c1-16-50(8)76(114-86(133)63(35-38-75(125)126)105-81(128)53(11)101-83(130)61(33-36-72(97)122)106-88(135)68(103-56(14)120)44-57-25-21-19-22-26-57)93(140)102-54(12)82(129)104-62(34-37-73(98)123)84(131)109-66(41-48(4)5)87(134)107-64(39-40-144-15)85(132)113-71(47-118)92(139)110-67(42-49(6)7)90(137)115-78(52(10)18-3)95(142)116-77(51(9)17-2)94(141)112-70(46-74(99)124)91(138)117-79(55(13)119)96(143)111-69(45-58-27-23-20-24-28-58)89(136)108-65(80(100)127)43-59-29-31-60(121)32-30-59/h19-32,48-55,61-71,76-79,118-119,121H,16-18,33-47H2,1-15H3,(H2,97,122)(H2,98,123)(H2,99,124)(H2,100,127)(H,101,130)(H,102,140)(H,103,120)(H,104,129)(H,105,128)(H,106,135)(H,107,134)(H,108,136)(H,109,131)(H,110,139)(H,111,143)(H,112,141)(H,113,132)(H,114,133)(H,115,137)(H,116,142)(H,117,138)(H,125,126)/t50-,51-,52-,53-,54-,55+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,76-,77-,78-,79-/m0/s1

Standard InChI Key:  OXCNLHHCTLDRJP-OWCCCJEJSA-N

Alternative Forms

1. Parent:

   

   ALA3360761

   ---

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: 2043.42

Molecular Weight (Monoisotopic): 2042.0547

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