ID: ALA5085324

Max Phase: Preclinical

Molecular Formula: C27H36N6O3

Molecular Weight: 492.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C=C(c1ccccc1)c1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C27H36N6O3/c1-18(2)16-23(25(28)35)33-26(36)22(14-9-15-31-27(29)30)32-24(34)17-21(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-13,17-18,22-23H,9,14-16H2,1-2H3,(H2,28,35)(H,32,34)(H,33,36)(H4,29,30,31)/t22-,23+/m1/s1

Standard InChI Key:  DHCKIFBNEHPVAG-PKTZIBPZSA-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: 492.62

Molecular Weight (Monoisotopic): 492.2849

AlogP: 1.88

#Rotatable Bonds: 13

Polar Surface Area: 163.19

Molecular Species: BASE

HBA: 4

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.52

CX Basic pKa: 11.84

CX LogP: 1.72

CX LogD: -0.38

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.11

Np Likeness Score: 0.09

References

1. Quillet R, Schneider S, Utard V, Drieu la Rochelle A, Elhabazi K, Henningsen JB, Gizzi P, Schmitt M, Kugler V, Simonneaux V, Ilien B, Simonin F, Bihel F..  (2021)  Identification of an N-acylated-^DArg-Leu-NH₂ Dipeptide as a Highly Selective Neuropeptide FF1 Receptor Antagonist That Potently Prevents Opioid-Induced Hyperalgesia.,  64  (11.0): [PMID:34008968] [10.1021/acs.jmedchem.1c00256]

Source

Source(1):

• Scientific Literature