(S)-4-((S)-2-((6S,9S,12S,15S,18S,21S)-15-((1H-imidazol-5-yl)methyl)-1,24-diamino-9-(2-amino-2-oxoethyl)-6-((2S,5S,8S,11S,19S)-11-((5S,11S,14S)-1,18-diamino-5,11-diisobutyl-1,4,7,10,13-pentaoxo-3,6,9,12-tetraazaoctadecan-14-ylcarbamoyl)-5-(3-guanidinopropyl)-2-(4-hydroxybenzyl)-8-(2-(methylthio)ethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentaazacycloicosan-19-ylcarbamoyl)-18-((R)-1-hydroxyethyl)-1-imino-12-methyl-8,11,14,17,20,24-hexaoxo-2,7,10,13,16,19-hexaazatetracosan-21-ylcarbamoyl)pyrrolidin-1-yl)-3-acetamido-4-oxobutanoic acid

ID: ALA3360771

Chembl Id: CHEMBL3360771

PubChem CID: 118724474

Max Phase: Preclinical

Molecular Formula: C91H147N31O26S

Molecular Weight: 2123.44

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CSCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)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](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)CCCCNC(=O)C[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)NC1=O

Standard InChI:  InChI=1S/C91H147N31O26S/c1-45(2)34-59(75(134)104-42-69(95)128)109-71(130)43-105-76(135)60(35-46(3)4)117-79(138)53(16-9-11-28-92)111-86(145)64-39-70(129)101-29-12-10-17-54(80(139)118-61(36-50-21-23-52(125)24-22-50)84(143)112-56(19-14-31-103-91(98)99)78(137)114-58(27-33-149-8)81(140)119-64)110-77(136)55(18-13-30-102-90(96)97)113-85(144)63(38-68(94)127)116-74(133)47(5)107-83(142)62(37-51-41-100-44-106-51)120-88(147)73(48(6)123)121-82(141)57(25-26-67(93)126)115-87(146)66-20-15-32-122(66)89(148)65(40-72(131)132)108-49(7)124/h21-24,41,44-48,53-66,73,123,125H,9-20,25-40,42-43,92H2,1-8H3,(H2,93,126)(H2,94,127)(H2,95,128)(H,100,106)(H,101,129)(H,104,134)(H,105,135)(H,107,142)(H,108,124)(H,109,130)(H,110,136)(H,111,145)(H,112,143)(H,113,144)(H,114,137)(H,115,146)(H,116,133)(H,117,138)(H,118,139)(H,119,140)(H,120,147)(H,121,141)(H,131,132)(H4,96,97,102)(H4,98,99,103)/t47-,48+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,73-/m0/s1

Standard InChI Key:  WGZRLKFRQOSRGV-HZMZHBQWSA-N

Alternative Forms

1. Parent:

   

   ALA3360771

   ---

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: 2123.44

Molecular Weight (Monoisotopic): 2122.0854

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