ID: ALA3343992

Max Phase: Preclinical

Molecular Formula: C18H22N6O2

Molecular Weight: 354.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)Nc1cccc(C(N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1

Standard InChI:  InChI=1S/C18H22N6O2/c19-15(12-7-4-8-13(10-12)23-18(21)22)17(26)24-14(16(20)25)9-11-5-2-1-3-6-11/h1-8,10,14-15H,9,19H2,(H2,20,25)(H,24,26)(H4,21,22,23)/t14-,15?/m0/s1

Standard InChI Key:  YKCDVZGMEHGJGV-MLCCFXAWSA-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: 354.41

Molecular Weight (Monoisotopic): 354.1804

AlogP: 0.20

#Rotatable Bonds: 7

Polar Surface Area: 160.11

Molecular Species: BASE

HBA: 4

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.47

CX Basic pKa: 10.20

CX LogP: 0.08

CX LogD: -2.29

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.31

Np Likeness Score: -0.32

References

1. Hin N, Alt J, Zimmermann SC, Delahanty G, Ferraris DV, Rojas C, Li F, Liu Q, Dong X, Slusher BS, Tsukamoto T..  (2014)  Peptidomimetics of Arg-Phe-NH2 as small molecule agonists of Mas-related gene C (MrgC) receptors.,  22  (21): [PMID:25288495] [10.1016/j.bmc.2014.09.025]

2. Hin N, Alt J, Zimmermann SC, Delahanty G, Ferraris DV, Rojas C, Li F, Liu Q, Dong X, Slusher BS, Tsukamoto T..  (2014)  Peptidomimetics of Arg-Phe-NH2 as small molecule agonists of Mas-related gene C (MrgC) receptors.,  22  (21): [PMID:25288495] [10.1016/j.bmc.2014.09.025]

Source

Source(1):

• Scientific Literature