(S)-4-amino-5-((S)-1-((S)-1-((S)-1-((15S,20S,23S,25aS,30aR)-20-((5R,8S,11S,14S,17S)-1-amino-14-(4-hydroxybenzyl)-11-isobutyl-8-isopropyl-5-(mercaptomethyl)-19-methyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazaicosan-17-ylcarbamoyl)-23-(2-carboxyethyl)-5,8,11,14,17,22,25,30-octaoxotriacontahydrodipyrrolo[2,1-i:2',1'-l][1,4,7,10,13,16,19,22]octaazacyclohexacosin-15-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-5-oxopentanoic acid

ID: ALA4211765

PubChem CID: 145966927

Max Phase: Preclinical

Molecular Formula: C90H128N24O24S

Molecular Weight: 1962.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(C)C

Standard InChI:  InChI=1S/C90H128N24O24S/c1-46(2)33-58(81(130)108-61(36-50-22-24-52(115)25-23-50)82(131)105-59(34-47(3)4)85(134)112-75(48(5)6)88(137)111-65(45-139)78(127)100-41-68(92)116)106-86(135)64-40-97-69(117)38-63(77(126)101-43-71(119)98-42-70(118)99-44-72(120)113-31-14-21-67(113)89(138)114-32-13-20-66(114)87(136)103-57(80(129)110-64)27-29-74(123)124)109-83(132)60(35-49-15-8-7-9-16-49)107-79(128)56(19-12-30-95-90(93)94)102-84(133)62(104-76(125)54(91)26-28-73(121)122)37-51-39-96-55-18-11-10-17-53(51)55/h7-11,15-18,22-25,39,46-48,54,56-67,75,96,115,139H,12-14,19-21,26-38,40-45,91H2,1-6H3,(H2,92,116)(H,97,117)(H,98,119)(H,99,118)(H,100,127)(H,101,126)(H,102,133)(H,103,136)(H,104,125)(H,105,131)(H,106,135)(H,107,128)(H,108,130)(H,109,132)(H,110,129)(H,111,137)(H,112,134)(H,121,122)(H,123,124)(H4,93,94,95)/t54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,75-/m0/s1

Standard InChI Key:  SGYHIKNYFJCRNQ-IOPGNANKSA-N

Molfile:  

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135134  2  0
 87137  1  1
137138  1  0
 72 90  1  0
 51138  1  0
 51139  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4211765

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1962.23

Molecular Weight (Monoisotopic): 1960.9254

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. Yang D, Qin W, Shi X, Zhu B, Xie M, Zhao H, Teng B, Wu Y, Zhao R, Yin F, Ren P, Liu L, Li Z..  (2018)  Stabilized β-Hairpin Peptide Inhibits Insulin Degrading Enzyme.,  61  (18): [PMID:30148634] [10.1021/acs.jmedchem.8b00418]

Source

Source(1):

• Scientific Literature