ID: ALA4203477

Max Phase: Preclinical

Molecular Formula: C64H87N15O15

Molecular Weight: 1306.49

Molecule Type: Small molecule

Representations

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

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

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