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(S)-2-amino-3-(1H-imidazol-4-yl)-N-(naphthalen-2-ylmethyl)propanamide ID: ALA5084793
PubChem CID: 146440411
Max Phase: Preclinical
Molecular Formula: C17H18N4O
Molecular Weight: 294.36
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccc2ccccc2c1
Standard InChI: InChI=1S/C17H18N4O/c18-16(8-15-10-19-11-21-15)17(22)20-9-12-5-6-13-3-1-2-4-14(13)7-12/h1-7,10-11,16H,8-9,18H2,(H,19,21)(H,20,22)/t16-/m0/s1
Standard InChI Key: PLHYVMRZZZJNDB-INIZCTEOSA-N
Molfile:
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
-3.6738 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9201 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0064 -0.8195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8134 -0.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2259 -0.2766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2054 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4905 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4905 -0.8244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 0.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 0.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6536 0.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7956 0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7956 -0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 -1.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5138 -1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2259 -0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2259 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5087 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 1.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
3 4 2 0
4 5 1 0
5 1 1 0
6 2 1 0
7 6 1 0
7 8 1 1
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
12 17 1 0
15 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
14 21 1 0
9 22 2 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 294.36Molecular Weight (Monoisotopic): 294.1481AlogP: 1.75#Rotatable Bonds: 5Polar Surface Area: 83.80Molecular Species: NEUTRALHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.09CX Basic pKa: 7.84CX LogP: 1.12CX LogD: 0.54Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.67Np Likeness Score: -0.51
References 1. (2020) Enhancers of neurolysin activity, 2. Rahman MS, Kumari S, Esfahani SH, Nozohouri S, Jayaraman S, Kinarivala N, Kocot J, Baez A, Farris D, Abbruscato TJ, Karamyan VT, Trippier PC.. (2021) Discovery of First-in-Class Peptidomimetic Neurolysin Activators Possessing Enhanced Brain Penetration and Stability., 64 (17.0): [PMID:34436882 ] [10.1021/acs.jmedchem.1c00759 ]