(S)-4-acetamido-5-((S)-1-((S)-1-((S)-1-((9S,14S,17S,19aS,24aR)-14-((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)-17-(2-carboxyethyl)-5,8,11,16,19,24-hexaoxotetracosahydrodipyrrolo[1,2-d:1',2'-g][1,4,7,10,13,16]hexaazacycloicosin-9-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: ALA4211248

PubChem CID: 145966180

Max Phase: Preclinical

Molecular Formula: C88H124N22O23S

Molecular Weight: 1890.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)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)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CNC1=O

Standard InChI:  InChI=1S/C88H124N22O23S/c1-45(2)34-58(79(125)103-61(37-50-23-25-52(112)26-24-50)80(126)100-59(35-46(3)4)83(129)108-73(47(5)6)86(132)107-65(44-134)75(121)95-42-68(89)113)101-84(130)64-41-94-69(114)39-63(74(120)96-43-70(115)109-32-15-22-67(109)87(133)110-33-14-21-66(110)85(131)99-57(78(124)106-64)28-30-72(118)119)105-81(127)60(36-49-16-9-8-10-17-49)102-76(122)55(20-13-31-92-88(90)91)98-82(128)62(38-51-40-93-54-19-12-11-18-53(51)54)104-77(123)56(97-48(7)111)27-29-71(116)117/h8-12,16-19,23-26,40,45-47,55-67,73,93,112,134H,13-15,20-22,27-39,41-44H2,1-7H3,(H2,89,113)(H,94,114)(H,95,121)(H,96,120)(H,97,111)(H,98,128)(H,99,131)(H,100,126)(H,101,130)(H,102,122)(H,103,125)(H,104,123)(H,105,127)(H,106,124)(H,107,132)(H,108,129)(H,116,117)(H,118,119)(H4,90,91,92)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,73-/m0/s1

Standard InChI Key:  POLJNYIJVUVTCT-NPTFYBNASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4211248

   ---

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: 1890.16

Molecular Weight (Monoisotopic): 1888.8930

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