(S)-4-((S)-2-((3S,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S)-28-((1H-imidazol-5-yl)methyl)-13-((1H-indol-3-yl)methyl)-4-((2S,5S,8S,11S,19S)-5-((1H-indol-3-yl)methyl)-11-carbamoyl-2,8-diisobutyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentaazacycloicosan-19-ylcarbamoyl)-37-amino-22-(2-amino-2-oxoethyl)-16-sec-butyl-10,19-bis(3-guanidinopropyl)-31-((R)-1-hydroxyethyl)-3,25-dimethyl-7-(2-(methylthio)ethyl)-6,9,12,15,18,21,24,27,30,33,37-undecaoxo-5,8,11,14,17,20,23,26,29,32-decaazaheptatriacontan-34-ylcarbamoyl)pyrrolidin-1-yl)-3-acetamido-4-oxobutanoic acid

ID: ALA3360777

Chembl Id: CHEMBL3360777

PubChem CID: 118724480

Max Phase: Preclinical

Molecular Formula: C106H162N32O25S

Molecular Weight: 2316.73

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]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C106H162N32O25S/c1-13-54(7)84(101(160)127-66-28-19-20-35-115-82(143)46-71(87(109)146)128-95(154)72(40-52(3)4)131-98(157)74(42-59-48-118-64-26-17-15-24-62(59)64)132-96(155)73(41-53(5)6)130-90(66)149)136-93(152)70(34-39-164-12)125-89(148)67(29-21-36-116-105(110)111)123-97(156)75(43-60-49-119-65-27-18-16-25-63(60)65)133-102(161)85(55(8)14-2)135-91(150)68(30-22-37-117-106(112)113)124-99(158)77(45-81(108)142)129-88(147)56(9)121-94(153)76(44-61-50-114-51-120-61)134-103(162)86(57(10)139)137-92(151)69(32-33-80(107)141)126-100(159)79-31-23-38-138(79)104(163)78(47-83(144)145)122-58(11)140/h15-18,24-27,48-57,66-79,84-86,118-119,139H,13-14,19-23,28-47H2,1-12H3,(H2,107,141)(H2,108,142)(H2,109,146)(H,114,120)(H,115,143)(H,121,153)(H,122,140)(H,123,156)(H,124,158)(H,125,148)(H,126,159)(H,127,160)(H,128,154)(H,129,147)(H,130,149)(H,131,157)(H,132,155)(H,133,161)(H,134,162)(H,135,150)(H,136,152)(H,137,151)(H,144,145)(H4,110,111,116)(H4,112,113,117)/t54-,55-,56-,57+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,84-,85-,86-/m0/s1

Standard InChI Key:  JJJHPQXXIIPRCX-QLNXIBDESA-N

Alternative Forms

1. Parent:

   

   ALA3360777

   ---

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: 2316.73

Molecular Weight (Monoisotopic): 2315.2110

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