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N1,N2-bis(1-phenylethylidene)ethane-1,2-diamine
ID: ALA2238550
Cas Number: 142968-04-5
PubChem CID: 11414406
Max Phase: Preclinical
Molecular Formula: C18H20N2
Molecular Weight: 264.37
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: C/C(=N\CC/N=C(\C)c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C18H20N2/c1-15(17-9-5-3-6-10-17)19-13-14-20-16(2)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3/b19-15+,20-16+
Standard InChI Key: CJZHJLMNWUXAAA-MXWIWYRXSA-N
Molfile:
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
21.3744 -12.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0828 -13.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7898 -12.7734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4982 -13.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2053 -12.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9136 -13.1787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.6207 -12.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3290 -13.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3261 -13.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0336 -14.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7417 -13.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7378 -13.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0297 -12.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0841 -14.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6194 -11.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3754 -11.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6679 -11.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9598 -11.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9638 -12.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6718 -13.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 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
2 14 1 0
7 15 1 0
1 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 1 1 0
M END
Associated Targets(non-human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 264.37 | Molecular Weight (Monoisotopic): 264.1626 | AlogP: 4.00 | #Rotatable Bonds: 5 |
Polar Surface Area: 24.72 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 6.73 | CX LogP: 3.36 | CX LogD: 3.28 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -0.17 |
References
1. Misra S, Pandeya KB, Tiwari AK, Ali AZ, Saradamani T, Agawane SB, Madhusudana K. (2011) Antihyperglycemic, -glucosidase inhibitory and DPPH free radical scavenging activity of 5-bromosalicylaldehyde and schiff bases, 20 (9): [10.1007/s00044-010-9377-3] |