ID: ALA389037

Max Phase: Preclinical

Molecular Formula: C24H30N6O4

Molecular Weight: 466.54

Molecule Type: Protein

Representations

Canonical SMILES:  NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@@H]1CCCC(=O)N1

Standard InChI:  InChI=1S/C24H30N6O4/c25-22(32)20-9-5-11-30(20)24(34)19(28-23(33)18-8-4-10-21(31)27-18)12-17-14-29(15-26-17)13-16-6-2-1-3-7-16/h1-3,6-7,14-15,18-20H,4-5,8-13H2,(H2,25,32)(H,27,31)(H,28,33)/t18-,19-,20-/m0/s1

Standard InChI Key:  ICNQGPKTIHCJTK-UFYCRDLUSA-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: 466.54

Molecular Weight (Monoisotopic): 466.2329

AlogP: 0.10

#Rotatable Bonds: 8

Polar Surface Area: 139.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.19

CX Basic pKa: 6.03

CX LogP: -0.54

CX LogD: -0.55

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.51

Np Likeness Score: -0.62

References

1. Kaur N, Monga V, Lu X, Gershengorn MC, Jain R..  (2007)  Modifications of the pyroglutamic acid and histidine residues in thyrotropin-releasing hormone (TRH) yield analogs with selectivity for TRH receptor type 2 over type 1.,  15  (1): [PMID:17035026] [10.1016/j.bmc.2006.09.045]

Source

Source(1):

• Scientific Literature