ID: ALA2371421

Max Phase: Preclinical

Molecular Formula: C15H24N4O4

Molecular Weight: 324.38

Molecule Type: Protein

Representations

Canonical SMILES:  CCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O

Standard InChI:  InChI=1S/C15H24N4O4/c1-2-4-10(18-14(22)9-6-7-12(20)17-9)15(23)19-8-3-5-11(19)13(16)21/h9-11H,2-8H2,1H3,(H2,16,21)(H,17,20)(H,18,22)/t9-,10-,11-/m0/s1

Standard InChI Key:  YWZAPMXAANPWLC-DCAQKATOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 324.38

Molecular Weight (Monoisotopic): 324.1798

AlogP: -0.97

#Rotatable Bonds: 6

Polar Surface Area: 121.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.44

CX Basic pKa:

CX LogP: -1.53

CX LogD: -1.53

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -0.46

References

1. Szirtes T, Kisfaludy L, Pálosi E, Szporny L..  (1984)  Synthesis of thyrotropin-releasing hormone analogues. 1. Complete dissociation of central nervous system effects from thyrotropin-releasing activity.,  27  (6): [PMID:6429332] [10.1021/jm00372a006]

2.  (2010)  TRH-like peptide derivatives as inhibitors of the TRH-degrading ectoenzyme, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data