(S)-4-((S)-2-((6S,9S,12S,15S,18S,21S,24S,27S,30S)-24-((1H-imidazol-5-yl)methyl)-1,33-diamino-18-(2-amino-2-oxoethyl)-6-((2S,5S,8S,11S,19S)-11-((S)-1-(2-amino-2-oxoethylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-5-(4-aminobutyl)-2-sec-butyl-8-isobutyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentaazacycloicosan-19-ylcarbamoyl)-12-sec-butyl-15-(3-guanidinopropyl)-9-(4-hydroxybenzyl)-27-((R)-1-hydroxyethyl)-1-imino-21-methyl-8,11,14,17,20,23,26,29,33-nonaoxo-2,7,10,13,16,19,22,25,28-nonaazatritriacontan-30-ylcarbamoyl)pyrrolidin-1-yl)-3-acetamido-4-oxobutanoic acid

ID: ALA3360772

Chembl Id: CHEMBL3360772

PubChem CID: 118724475

Max Phase: Preclinical

Molecular Formula: C96H157N31O26

Molecular Weight: 2161.50

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]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC1=O

Standard InChI:  InChI=1S/C96H157N31O26/c1-12-49(7)75-91(150)117-57(21-14-16-32-97)81(140)120-63(38-48(5)6)86(145)121-67(89(148)119-62(37-47(3)4)79(138)109-45-72(100)133)42-73(134)106-33-17-15-22-58(82(141)124-75)113-80(139)59(23-18-34-107-95(101)102)114-87(146)64(39-54-26-28-56(130)29-27-54)122-92(151)76(50(8)13-2)125-83(142)60(24-19-35-108-96(103)104)115-88(147)66(41-71(99)132)118-78(137)51(9)111-85(144)65(40-55-44-105-46-110-55)123-93(152)77(52(10)128)126-84(143)61(30-31-70(98)131)116-90(149)69-25-20-36-127(69)94(153)68(43-74(135)136)112-53(11)129/h26-29,44,46-52,57-69,75-77,128,130H,12-25,30-43,45,97H2,1-11H3,(H2,98,131)(H2,99,132)(H2,100,133)(H,105,110)(H,106,134)(H,109,138)(H,111,144)(H,112,129)(H,113,139)(H,114,146)(H,115,147)(H,116,149)(H,117,150)(H,118,137)(H,119,148)(H,120,140)(H,121,145)(H,122,151)(H,123,152)(H,124,141)(H,125,142)(H,126,143)(H,135,136)(H4,101,102,107)(H4,103,104,108)/t49-,50-,51-,52+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,75-,76-,77-/m0/s1

Standard InChI Key:  ANMULTOHRWPPMI-JIHQQTIGSA-N

Alternative Forms

1. Parent:

   

   ALA3360772

   ---

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: 2161.50

Molecular Weight (Monoisotopic): 2160.1916

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