(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-5,35-bis(2-amino-2-oxoethyl)-14-(4-aminobutyl)-17,29-di-sec-butyl-23,32-bis(3-guanidinopropyl)-26-(4-hydroxybenzyl)-44-((R)-1-hydroxyethyl)-11-isobutyl-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: ALA3360768

Chembl Id: CHEMBL3360768

PubChem CID: 118724471

Max Phase: Preclinical

Molecular Formula: C91H149N31O26S

Molecular Weight: 2125.45

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

Standard InChI:  InChI=1S/C91H149N31O26S/c1-11-45(5)71(86(145)114-53(18-13-14-29-92)78(137)116-58(34-44(3)4)75(134)105-42-69(130)109-61(37-66(94)127)76(135)104-41-68(96)129)120-81(140)57(28-33-149-10)112-77(136)54(19-15-30-102-90(97)98)110-83(142)59(35-50-22-24-52(125)25-23-50)117-87(146)72(46(6)12-2)119-79(138)55(20-16-31-103-91(99)100)111-84(143)62(38-67(95)128)115-74(133)47(7)107-82(141)60(36-51-40-101-43-106-51)118-88(147)73(48(8)123)121-80(139)56(26-27-65(93)126)113-85(144)64-21-17-32-122(64)89(148)63(39-70(131)132)108-49(9)124/h22-25,40,43-48,53-64,71-73,123,125H,11-21,26-39,41-42,92H2,1-10H3,(H2,93,126)(H2,94,127)(H2,95,128)(H2,96,129)(H,101,106)(H,104,135)(H,105,134)(H,107,141)(H,108,124)(H,109,130)(H,110,142)(H,111,143)(H,112,136)(H,113,144)(H,114,145)(H,115,133)(H,116,137)(H,117,146)(H,118,147)(H,119,138)(H,120,140)(H,121,139)(H,131,132)(H4,97,98,102)(H4,99,100,103)/t45-,46-,47-,48+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,71-,72-,73-/m0/s1

Standard InChI Key:  HQOUUWVKNSUOFN-ORGILYLRSA-N

Alternative Forms

1. Parent:

   

   ALA3360768

   ---

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: 2125.45

Molecular Weight (Monoisotopic): 2124.1011

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