ID: ALA3425597

Max Phase: Preclinical

Molecular Formula: C24H30N2O4

Molecular Weight: 410.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C24H30N2O4/c1-17(2)15-20(25-22(27)14-13-18-9-5-3-6-10-18)23(28)26-21(24(29)30)16-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t20-,21-/m0/s1

Standard InChI Key:  OYLFTUYKYJJIPG-SFTDATJTSA-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: 410.51

Molecular Weight (Monoisotopic): 410.2206

AlogP: 2.96

#Rotatable Bonds: 11

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.08

CX Basic pKa:

CX LogP: 3.89

CX LogD: 0.78

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -0.04

References

1. Takayama K, Mori K, Sohma Y, Taketa K, Taguchi A, Yakushiji F, Minamino N, Miyazato M, Kangawa K, Hayashi Y..  (2015)  Discovery of potent hexapeptide agonists to human neuromedin u receptor 1 and identification of their serum metabolites.,  6  (3): [PMID:25815150] [10.1021/ml500494j]

Source

Source(1):

• Scientific Literature