(S)-4-amino-5-((S)-1-((S)-1-((S)-1-((R)-2-((S)-2-((S)-1-((S)-1-((S)-1-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-1-oxopropan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-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: ALA4203477

PubChem CID: 145978467

Max Phase: Preclinical

Molecular Formula: C64H87N15O15

Molecular Weight: 1306.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=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(N)=O

Standard InChI:  InChI=1S/C64H87N15O15/c1-35(2)30-47(59(90)74-46(54(66)85)31-38-19-21-40(80)22-20-38)75-55(86)36(3)71-57(88)45(24-26-53(83)84)73-61(92)50-17-10-28-78(50)63(94)51-18-11-29-79(51)62(93)49(32-37-12-5-4-6-13-37)77-58(89)44(16-9-27-69-64(67)68)72-60(91)48(76-56(87)42(65)23-25-52(81)82)33-39-34-70-43-15-8-7-14-41(39)43/h4-8,12-15,19-22,34-36,42,44-51,70,80H,9-11,16-18,23-33,65H2,1-3H3,(H2,66,85)(H,71,88)(H,72,91)(H,73,92)(H,74,90)(H,75,86)(H,76,87)(H,77,89)(H,81,82)(H,83,84)(H4,67,68,69)/t36-,42-,44-,45-,46-,47-,48-,49-,50-,51+/m0/s1

Standard InChI Key:  OBAMXPSHZSJNES-OTARLXHYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4203477

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1306.49

Molecular Weight (Monoisotopic): 1305.6506

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