(2S,8S,11S,19S)-19-[(2S,3S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S,3S)-2-[(2S)-5-carbamimidamido-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-4-carbamoyl-2-{[(2S)-1-[(2S)-3-carboxy-2-acetamidopropanoyl]pyrrolidin-2-yl]formamido}butanamido]-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanamido]propanamido]propanamido]pentanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]pentanamido]-4-(methylsulfanyl)butanamido]-3-methylpentanamido]-2,8-bis(2-methylpropyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentaazacycloicosane-11-carboxylic acid

ID: ALA3360773

Chembl Id: CHEMBL3360773

PubChem CID: 118724476

Max Phase: Preclinical

Molecular Formula: C95H153N29O27S

Molecular Weight: 2165.51

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](CCSC)C(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C95H153N29O27S/c1-13-48(7)74(89(146)115-56-20-15-16-31-103-71(130)41-67(93(150)151)120-85(142)62(37-47(5)6)110-72(131)44-106-78(135)61(36-46(3)4)117-80(56)137)122-83(140)60(30-35-152-12)113-79(136)57(21-17-32-104-94(98)99)111-86(143)63(38-53-24-26-55(127)27-25-53)118-90(147)75(49(8)14-2)121-81(138)58(22-18-33-105-95(100)101)112-87(144)65(40-70(97)129)116-77(134)50(9)108-84(141)64(39-54-43-102-45-107-54)119-91(148)76(51(10)125)123-82(139)59(28-29-69(96)128)114-88(145)68-23-19-34-124(68)92(149)66(42-73(132)133)109-52(11)126/h24-27,43,45-51,56-68,74-76,125,127H,13-23,28-42,44H2,1-12H3,(H2,96,128)(H2,97,129)(H,102,107)(H,103,130)(H,106,135)(H,108,141)(H,109,126)(H,110,131)(H,111,143)(H,112,144)(H,113,136)(H,114,145)(H,115,146)(H,116,134)(H,117,137)(H,118,147)(H,119,148)(H,120,142)(H,121,138)(H,122,140)(H,123,139)(H,132,133)(H,150,151)(H4,98,99,104)(H4,100,101,105)/t48-,49-,50-,51+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-,76-/m0/s1

Standard InChI Key:  VHFKAWASXOLGSC-MNVGPOKXSA-N

Alternative Forms

1. Parent:

   

   ALA3360773

   ---

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: 2165.51

Molecular Weight (Monoisotopic): 2164.1211

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