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SID47202571
ID: ALA3214308
PubChem CID: 9593809
Max Phase: Preclinical
Molecular Formula: C18H18N2O2
Molecular Weight: 294.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: C=CCOc1ccccc1/C=N/NC(=O)Cc1ccccc1
Standard InChI: InChI=1S/C18H18N2O2/c1-2-12-22-17-11-7-6-10-16(17)14-19-20-18(21)13-15-8-4-3-5-9-15/h2-11,14H,1,12-13H2,(H,20,21)/b19-14+
Standard InChI Key: UBCVHXAHWAFNRI-XMHGGMMESA-N
Molfile:
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6460 -5.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 -3.7494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9117 -8.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 -7.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9170 -9.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2082 -7.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2186 -10.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5099 -8.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5150 -9.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
1 17 1 0
2 11 2 0
3 4 1 0
3 8 2 0
4 11 1 0
5 6 1 0
5 7 2 0
5 8 1 0
6 9 2 0
7 12 1 0
9 13 1 0
10 14 1 0
10 15 2 0
10 16 1 0
11 14 1 0
12 13 2 0
15 18 1 0
16 19 2 0
17 21 1 0
18 20 2 0
19 20 1 0
21 22 2 0
M END
Associated Targets(Human)
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: 294.35 | Molecular Weight (Monoisotopic): 294.1368 | AlogP: 2.94 | #Rotatable Bonds: 7 |
Polar Surface Area: 50.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 11.80 | CX Basic pKa: 1.64 | CX LogP: 3.52 | CX LogD: 3.52 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.48 | Np Likeness Score: -1.45 |
References
1. PubChem BioAssay data set, |