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N-((1-benzyl-4-(3,5-dimethoxyphenylamino)piperidin-4-yl)methyl)-2-guanidinoacetamide ID: ALA3361419
PubChem CID: 118724980
Max Phase: Preclinical
Molecular Formula: C24H34N6O3
Molecular Weight: 454.58
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(NC2(CNC(=O)CNC(=N)N)CCN(Cc3ccccc3)CC2)cc(OC)c1
Standard InChI: InChI=1S/C24H34N6O3/c1-32-20-12-19(13-21(14-20)33-2)29-24(17-28-22(31)15-27-23(25)26)8-10-30(11-9-24)16-18-6-4-3-5-7-18/h3-7,12-14,29H,8-11,15-17H2,1-2H3,(H,28,31)(H4,25,26,27)
Standard InChI Key: ADVZHMYYGIKXKT-UHFFFAOYSA-N
Molfile:
RDKit 2D
33 35 0 0 0 0 0 0 0 0999 V2000
5.2579 -21.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6704 -20.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8454 -20.4023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5459 -21.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5459 -22.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2579 -22.7668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9699 -22.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9699 -21.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2579 -23.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5434 -24.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8303 -23.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1162 -23.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1158 -24.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8353 -25.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5464 -24.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0204 -20.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4954 -20.4023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9079 -19.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7329 -19.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4954 -18.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1454 -18.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9704 -18.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3829 -18.2589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3829 -19.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3729 -20.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7862 -19.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6086 -19.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 -21.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7898 -21.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 -18.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3797 -21.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5547 -21.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5493 -18.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
1 3 1 0
4 5 1 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 1 1 0
6 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
3 16 1 0
2 17 1 0
17 18 1 0
18 19 1 0
18 20 2 0
19 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
16 27 2 0
26 25 2 0
25 29 1 0
28 16 1 0
26 27 1 0
28 29 2 0
26 30 1 0
29 31 1 0
31 32 1 0
30 33 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 454.58Molecular Weight (Monoisotopic): 454.2692AlogP: 1.75#Rotatable Bonds: 10Polar Surface Area: 124.73Molecular Species: BASEHBA: 6HBD: 5#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 6#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 11.09CX LogP: 0.57CX LogD: -2.99Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.27Np Likeness Score: -0.72
References 1. Journigan VB, Mésangeau C, Vyas N, Eans SO, Cutler SJ, McLaughlin JP, Mollereau C, McCurdy CR.. (2014) Nonpeptide small molecule agonist and antagonist original leads for neuropeptide FF1 and FF2 receptors., 57 (21): [PMID:25268943 ] [10.1021/jm500989n ]