ID: ALA4204003

Max Phase: Preclinical

Molecular Formula: C48H70N12O11

Molecular Weight: 991.16

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](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

Standard InChI:  InChI=1S/C48H70N12O11/c1-27(2)24-35(44(68)56-34(40(50)64)25-30-15-17-31(61)18-16-30)57-41(65)28(3)54-43(67)33(19-20-39(62)63)55-45(69)37-13-8-22-59(37)47(71)38-14-9-23-60(38)46(70)36(26-29-10-5-4-6-11-29)58-42(66)32(49)12-7-21-53-48(51)52/h4-6,10-11,15-18,27-28,32-38,61H,7-9,12-14,19-26,49H2,1-3H3,(H2,50,64)(H,54,67)(H,55,69)(H,56,68)(H,57,65)(H,58,66)(H,62,63)(H4,51,52,53)/t28-,32-,33-,34-,35-,36-,37-,38+/m0/s1

Standard InChI Key:  ILUKRYDVNHUFLH-PLUWKHBFSA-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: 991.16

Molecular Weight (Monoisotopic): 990.5287

AlogP: -1.41

#Rotatable Bonds: 26

Polar Surface Area: 374.66

Molecular Species: ZWITTERION

HBA: 12

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.05

CX Basic pKa: 11.53

CX LogP: -3.38

CX LogD: -3.77

Aromatic Rings: 2

Heavy Atoms: 71

QED Weighted: 0.03

Np Likeness Score: 0.02

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