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N-Benzyl-2-(9H-carbazol-9-yl)acetamide ID: ALA4554031
PubChem CID: 155555425
Max Phase: Preclinical
Molecular Formula: C21H18N2O
Molecular Weight: 314.39
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Cn1c2ccccc2c2ccccc21)NCc1ccccc1
Standard InChI: InChI=1S/C21H18N2O/c24-21(22-14-16-8-2-1-3-9-16)15-23-19-12-6-4-10-17(19)18-11-5-7-13-20(18)23/h1-13H,14-15H2,(H,22,24)
Standard InChI Key: JLQWGWFPMLKAGU-UHFFFAOYSA-N
Molfile:
RDKit 2D
24 27 0 0 0 0 0 0 0 0999 V2000
15.6174 -5.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2047 -6.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9549 -5.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1557 -5.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6055 -6.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8641 -7.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6627 -7.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2845 -5.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0242 -6.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5702 -7.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3724 -7.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6258 -6.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0823 -5.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6157 -4.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3266 -4.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3249 -3.4158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0393 -4.6484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0358 -3.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0341 -2.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7504 -1.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7490 -0.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0358 -0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3225 -0.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3274 -1.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 9 1 0
8 1 1 0
1 3 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 2 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
1 14 1 0
14 15 1 0
15 16 1 0
15 17 2 0
16 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 19 1 0
M END Associated Targets(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: 314.39Molecular Weight (Monoisotopic): 314.1419AlogP: 4.11#Rotatable Bonds: 4Polar Surface Area: 34.03Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.93CX LogD: 3.93Aromatic Rings: 4Heavy Atoms: 24QED Weighted: 0.60Np Likeness Score: -1.10
References 1. Cheng HWA, Sokias R, Werry EL, Ittner LM, Reekie TA, Du J, Gao Q, Hibbs DE, Kassiou M.. (2019) First Nondiscriminating Translocator Protein Ligands Produced from a Carbazole Scaffold., 62 (17): [PMID:31419132 ] [10.1021/acs.jmedchem.9b00980 ]