ID: ALA4208342

Max Phase: Preclinical

Molecular Formula: C59H90N14O13

Molecular Weight: 1203.45

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(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C

Standard InChI:  InChI=1S/C59H90N14O13/c1-32(2)28-41(53(81)69-43(30-37-19-21-38(74)22-20-37)54(82)68-42(29-33(3)4)55(83)71-48(34(5)6)49(61)77)67-50(78)35(7)65-52(80)40(23-24-47(75)76)66-56(84)45-17-12-26-72(45)58(86)46-18-13-27-73(46)57(85)44(31-36-14-9-8-10-15-36)70-51(79)39(60)16-11-25-64-59(62)63/h8-10,14-15,19-22,32-35,39-46,48,74H,11-13,16-18,23-31,60H2,1-7H3,(H2,61,77)(H,65,80)(H,66,84)(H,67,78)(H,68,82)(H,69,81)(H,70,79)(H,71,83)(H,75,76)(H4,62,63,64)/t35-,39-,40-,41-,42-,43-,44-,45-,46+,48-/m0/s1

Standard InChI Key:  UVRRPKMYSHUVOH-MZWLMSTQSA-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: 1203.45

Molecular Weight (Monoisotopic): 1202.6812

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