(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-hydroxy-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-amino-5-oxo-pentanoic acid

ID: ALA4202518

PubChem CID: 145975754

Max Phase: Preclinical

Molecular Formula: C87H125N21O22S

Molecular Weight: 1849.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C87H125N21O22S/c1-45(2)36-60(80(124)99-57(73(88)117)29-31-70(113)114)100-76(120)58(22-15-33-91-87(89)90)98-68(111)42-93-85(129)72(47(5)6)106-83(127)65(44-131)105-75(119)49(8)96-78(122)62(39-52-25-27-54(110)28-26-52)104-84(128)66-23-16-35-108(66)86(130)67-24-17-34-107(67)69(112)43-94-74(118)48(7)95-79(123)64(40-53-41-92-56-21-14-13-20-55(53)56)103-81(125)61(37-46(3)4)101-82(126)63(38-51-18-11-10-12-19-51)102-77(121)59(97-50(9)109)30-32-71(115)116/h10-14,18-21,25-28,41,45-49,57-67,72,92,110,131H,15-17,22-24,29-40,42-44H2,1-9H3,(H2,88,117)(H,93,129)(H,94,118)(H,95,123)(H,96,122)(H,97,109)(H,98,111)(H,99,124)(H,100,120)(H,101,126)(H,102,121)(H,103,125)(H,104,128)(H,105,119)(H,106,127)(H,113,114)(H,115,116)(H4,89,90,91)/t48-,49-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,72-/m0/s1

Standard InChI Key:  MQFNLQUWKYINTC-SJBCGJASSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4202518

   ---

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: 1849.15

Molecular Weight (Monoisotopic): 1847.9029

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