(5R,8S,11S,14S,17S,20S,23S)-23-amino-1-((R)-2-((S)-2-((S)-1-((S)-1-((S)-1-((S)-1-amino-4-carboxy-1-oxobutan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-1-oxo-3-phenylpropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-14-(4-hydroxybenzyl)-11,17-diisobutyl-8-isopropyl-5-(mercaptomethyl)-20-methyl-1,4,7,10,13,16,19,22-octaoxo-3,6,9,12,15,18,21-heptaazahexacosan-26-oic acid

ID: ALA4215687

PubChem CID: 145973941

Max Phase: Preclinical

Molecular Formula: C80H115N19O19S

Molecular Weight: 1678.98

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C80H115N19O19S/c1-42(2)34-55(91-68(107)45(7)88-69(108)51(81)27-29-64(102)103)72(111)93-57(37-47-23-25-49(100)26-24-47)74(113)92-56(35-43(3)4)76(115)97-66(44(5)6)78(117)96-60(41-119)70(109)87-40-63(101)98-32-15-22-62(98)79(118)99-33-14-21-61(99)77(116)95-58(36-46-16-9-8-10-17-46)73(112)90-54(20-13-31-85-80(83)84)71(110)94-59(38-48-39-86-52-19-12-11-18-50(48)52)75(114)89-53(67(82)106)28-30-65(104)105/h8-12,16-19,23-26,39,42-45,51,53-62,66,86,100,119H,13-15,20-22,27-38,40-41,81H2,1-7H3,(H2,82,106)(H,87,109)(H,88,108)(H,89,114)(H,90,112)(H,91,107)(H,92,113)(H,93,111)(H,94,110)(H,95,116)(H,96,117)(H,97,115)(H,102,103)(H,104,105)(H4,83,84,85)/t45-,51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,66-/m0/s1

Standard InChI Key:  DRVBSSNYHGINLT-WUWQQMGQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4215687

   ---

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: 1678.98

Molecular Weight (Monoisotopic): 1677.8337

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