(S)-4-((S)-2-((5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S)-35-((1H-imidazol-5-yl)methyl)-1,44-diamino-29-(2-amino-2-oxoethyl)-11-(4-aminobutyl)-14,23-di-sec-butyl-17,26-bis(3-guanidinopropyl)-20-(4-hydroxybenzyl)-38-((R)-1-hydroxyethyl)-5,8-diisobutyl-32-methyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,44-pentadecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaazatetratetracontan-41-ylcarbamoyl)pyrrolidin-1-yl)-3-acetamido-4-oxobutanoic acid

ID: ALA3360774

Chembl Id: CHEMBL3360774

PubChem CID: 118724477

Max Phase: Preclinical

Molecular Formula: C86H142N28O23

Molecular Weight: 1936.26

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

Standard InChI:  InChI=1S/C86H142N28O23/c1-12-44(7)67(81(134)105-52(19-14-15-29-87)72(125)108-57(34-43(5)6)77(130)107-56(33-42(3)4)71(124)98-40-65(90)120)111-73(126)53(20-16-30-96-85(91)92)102-78(131)58(35-49-23-25-51(117)26-24-49)109-82(135)68(45(8)13-2)112-74(127)54(21-17-31-97-86(93)94)103-79(132)60(37-64(89)119)106-70(123)46(9)100-76(129)59(36-50-39-95-41-99-50)110-83(136)69(47(10)115)113-75(128)55(27-28-63(88)118)104-80(133)62-22-18-32-114(62)84(137)61(38-66(121)122)101-48(11)116/h23-26,39,41-47,52-62,67-69,115,117H,12-22,27-38,40,87H2,1-11H3,(H2,88,118)(H2,89,119)(H2,90,120)(H,95,99)(H,98,124)(H,100,129)(H,101,116)(H,102,131)(H,103,132)(H,104,133)(H,105,134)(H,106,123)(H,107,130)(H,108,125)(H,109,135)(H,110,136)(H,111,126)(H,112,127)(H,113,128)(H,121,122)(H4,91,92,96)(H4,93,94,97)/t44-,45-,46-,47+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67-,68-,69-/m0/s1

Standard InChI Key:  BCGLTGCVJKRVTG-ZYTJMFNWSA-N

Alternative Forms

1. Parent:

   

   ALA3360774

   ---

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: 1936.26

Molecular Weight (Monoisotopic): 1935.0803

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