(S)-4-((S)-2-((5S,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-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: ALA3360762

Chembl Id: CHEMBL3360762

PubChem CID: 118724465

Max Phase: Preclinical

Molecular Formula: C93H154N30O25S

Molecular Weight: 2124.51

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)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C93H154N30O25S/c1-13-48(7)73(88(145)115-56(20-15-16-31-94)80(137)117-62(37-47(5)6)78(135)106-44-71(130)110-61(36-46(3)4)77(134)105-43-70(97)129)121-83(140)60(30-35-149-12)113-79(136)57(21-17-32-103-92(98)99)111-85(142)63(38-53-24-26-55(126)27-25-53)118-89(146)74(49(8)14-2)120-81(138)58(22-18-33-104-93(100)101)112-86(143)65(40-69(96)128)116-76(133)50(9)108-84(141)64(39-54-42-102-45-107-54)119-90(147)75(51(10)124)122-82(139)59(28-29-68(95)127)114-87(144)67-23-19-34-123(67)91(148)66(41-72(131)132)109-52(11)125/h24-27,42,45-51,56-67,73-75,124,126H,13-23,28-41,43-44,94H2,1-12H3,(H2,95,127)(H2,96,128)(H2,97,129)(H,102,107)(H,105,134)(H,106,135)(H,108,141)(H,109,125)(H,110,130)(H,111,142)(H,112,143)(H,113,136)(H,114,144)(H,115,145)(H,116,133)(H,117,137)(H,118,146)(H,119,147)(H,120,138)(H,121,140)(H,122,139)(H,131,132)(H4,98,99,103)(H4,100,101,104)/t48-,49-,50-,51+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1

Standard InChI Key:  KGMRJPQRMNIYMA-NITITCHZSA-N

Alternative Forms

1. Parent:

   

   ALA3360762

   ---

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: 2124.51

Molecular Weight (Monoisotopic): 2123.1422

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