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4-N,N-dimethyl-phenyl-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
ID: ALA4558221
PubChem CID: 82293438
Max Phase: Preclinical
Molecular Formula: C14H18N4
Molecular Weight: 242.33
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: CN(C)c1ccc(C2NCCc3nc[nH]c32)cc1
Standard InChI: InChI=1S/C14H18N4/c1-18(2)11-5-3-10(4-6-11)13-14-12(7-8-15-13)16-9-17-14/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,17)
Standard InChI Key: REXOKLDHXCWQLV-UHFFFAOYSA-N
Molfile:
RDKit 2D
18 20 0 0 0 0 0 0 0 0999 V2000
12.7573 -8.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7573 -9.6041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4625 -10.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4625 -8.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1678 -8.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1723 -9.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9475 -9.8478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4222 -9.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9403 -8.5313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4630 -10.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7532 -11.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7533 -12.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4617 -12.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1716 -12.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1680 -11.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4632 -13.2755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7563 -13.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1717 -13.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 4 1 0
2 3 1 0
3 6 1 0
5 4 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
9 5 1 0
3 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
13 16 1 0
16 17 1 0
16 18 1 0
M END
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 242.33 | Molecular Weight (Monoisotopic): 242.1531 | AlogP: 1.71 | #Rotatable Bonds: 2 |
Polar Surface Area: 43.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.56 | CX Basic pKa: 7.93 | CX LogP: 1.30 | CX LogD: 0.65 |
Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: -0.60 |
References
1. Akocak S, Lolak N, Bua S, Nocentini A, Karakoc G, Supuran CT.. (2019) α-Carbonic anhydrases are strongly activated by spinaceamine derivatives., 27 (5): [PMID:30683554] [10.1016/j.bmc.2019.01.017] |