(S)-4-((S)-2-((5S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S)-41-((1H-imidazol-5-yl)methyl)-26-((1H-indol-3-yl)methyl)-1,50-diamino-35-(2-amino-2-oxoethyl)-14-(4-aminobutyl)-17,29-di-sec-butyl-23,32-bis(3-guanidinopropyl)-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: ALA3360765

Chembl Id: CHEMBL3360765

PubChem CID: 118724468

Max Phase: Preclinical

Molecular Formula: C95H155N31O24S

Molecular Weight: 2147.55

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](Cc1c[nH]c2ccccc12)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/C95H155N31O24S/c1-13-49(7)75(90(147)118-58(24-17-18-31-96)82(139)120-64(37-48(5)6)80(137)109-45-73(132)113-63(36-47(3)4)79(136)108-44-72(99)131)124-85(142)62(30-35-151-12)116-81(138)59(25-19-32-105-94(100)101)114-87(144)65(38-54-42-107-57-23-16-15-22-56(54)57)121-91(148)76(50(8)14-2)123-83(140)60(26-20-33-106-95(102)103)115-88(145)67(40-71(98)130)119-78(135)51(9)111-86(143)66(39-55-43-104-46-110-55)122-92(149)77(52(10)127)125-84(141)61(28-29-70(97)129)117-89(146)69-27-21-34-126(69)93(150)68(41-74(133)134)112-53(11)128/h15-16,22-23,42-43,46-52,58-69,75-77,107,127H,13-14,17-21,24-41,44-45,96H2,1-12H3,(H2,97,129)(H2,98,130)(H2,99,131)(H,104,110)(H,108,136)(H,109,137)(H,111,143)(H,112,128)(H,113,132)(H,114,144)(H,115,145)(H,116,138)(H,117,146)(H,118,147)(H,119,135)(H,120,139)(H,121,148)(H,122,149)(H,123,140)(H,124,142)(H,125,141)(H,133,134)(H4,100,101,105)(H4,102,103,106)/t49-,50-,51-,52+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,75-,76-,77-/m0/s1

Standard InChI Key:  RXLQOCSCBJSZMO-YXPAHUSVSA-N

Alternative Forms

1. Parent:

   

   ALA3360765

   ---

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: 2147.55

Molecular Weight (Monoisotopic): 2146.1582

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