(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)-5,11,20-triisobutyl-38-methyl-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: ALA3360766

Chembl Id: CHEMBL3360766

PubChem CID: 118724469

Max Phase: Preclinical

Molecular Formula: C94H156N30O25

Molecular Weight: 2106.47

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](CC(C)C)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/C94H156N30O25/c1-14-49(9)74(89(146)115-57(21-16-17-31-95)80(137)117-62(36-47(5)6)79(136)107-44-72(131)111-61(35-46(3)4)78(135)106-43-71(98)130)122-87(144)63(37-48(7)8)118-81(138)58(22-18-32-104-93(99)100)112-85(142)64(38-54-25-27-56(127)28-26-54)119-90(147)75(50(10)15-2)121-82(139)59(23-19-33-105-94(101)102)113-86(143)66(40-70(97)129)116-77(134)51(11)109-84(141)65(39-55-42-103-45-108-55)120-91(148)76(52(12)125)123-83(140)60(29-30-69(96)128)114-88(145)68-24-20-34-124(68)92(149)67(41-73(132)133)110-53(13)126/h25-28,42,45-52,57-68,74-76,125,127H,14-24,29-41,43-44,95H2,1-13H3,(H2,96,128)(H2,97,129)(H2,98,130)(H,103,108)(H,106,135)(H,107,136)(H,109,141)(H,110,126)(H,111,131)(H,112,142)(H,113,143)(H,114,145)(H,115,146)(H,116,134)(H,117,137)(H,118,138)(H,119,147)(H,120,148)(H,121,139)(H,122,144)(H,123,140)(H,132,133)(H4,99,100,104)(H4,101,102,105)/t49-,50-,51-,52+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-,76-/m0/s1

Standard InChI Key:  IBBRSBCMJMUFGU-PVQDVICYSA-N

Alternative Forms

1. Parent:

   

   ALA3360766

   ---

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: 2106.47

Molecular Weight (Monoisotopic): 2105.1858

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