(4S,13S,16S,19S,22S)-19-((1H-indol-3-yl)methyl)-22-amino-4-((5R,8S,11S,14S,17S,20S)-1-amino-14-(4-hydroxybenzyl)-11,17-diisobutyl-8-isopropyl-5-(mercaptomethyl)-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazahenicosan-20-ylcarbamoyl)-13-benzyl-16-(3-guanidinopropyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexaazapentacosane-1,25-dioic acid

ID: ALA4216209

PubChem CID: 145973722

Max Phase: Preclinical

Molecular Formula: C74H107N19O19S

Molecular Weight: 1598.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)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/C74H107N19O19S/c1-38(2)28-51(69(108)91-54(31-43-19-21-45(94)22-20-43)70(109)89-52(29-39(3)4)72(111)93-62(40(5)6)73(112)92-56(37-113)66(105)82-34-57(76)95)87-63(102)41(7)84-67(106)50(24-26-61(100)101)85-59(97)36-81-58(96)35-83-65(104)53(30-42-14-9-8-10-15-42)90-68(107)49(18-13-27-79-74(77)78)86-71(110)55(88-64(103)47(75)23-25-60(98)99)32-44-33-80-48-17-12-11-16-46(44)48/h8-12,14-17,19-22,33,38-41,47,49-56,62,80,94,113H,13,18,23-32,34-37,75H2,1-7H3,(H2,76,95)(H,81,96)(H,82,105)(H,83,104)(H,84,106)(H,85,97)(H,86,110)(H,87,102)(H,88,103)(H,89,109)(H,90,107)(H,91,108)(H,92,112)(H,93,111)(H,98,99)(H,100,101)(H4,77,78,79)/t41-,47-,49-,50-,51-,52-,53-,54-,55-,56-,62-/m0/s1

Standard InChI Key:  KPFGJIPXECFGAU-KTSUNOJYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4216209

   ---

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: 1598.85

Molecular Weight (Monoisotopic): 1597.7711

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