ID: ALA4216209

Max Phase: Preclinical

Molecular Formula: C74H107N19O19S

Molecular Weight: 1598.85

Molecule Type: Unknown

Representations

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

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

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