The store will not work correctly when cookies are disabled.
5-tert-butyl-7-(2-methylcyclohex-1-enyl)hepta-2,4,6-trien-1-amine
ID: ALA4465411
PubChem CID: 121373938
Max Phase: Preclinical
Molecular Formula: C18H29N
Molecular Weight: 259.44
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CC1=C(/C=C/C(=C/C=C/CN)C(C)(C)C)CCCC1
Standard InChI: InChI=1S/C18H29N/c1-15-9-5-6-10-16(15)12-13-17(18(2,3)4)11-7-8-14-19/h7-8,11-13H,5-6,9-10,14,19H2,1-4H3/b8-7+,13-12+,17-11-
Standard InChI Key: JVEDXAVACOEHDB-JLUVVWDZSA-N
Molfile:
RDKit 2D
19 19 0 0 0 0 0 0 0 0999 V2000
3.3596 -5.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6399 -5.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 -5.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5032 -6.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2192 -4.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9290 -6.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2182 -5.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0731 -6.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6452 -6.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 -6.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3535 -7.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0768 -6.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3481 -6.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0553 -5.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7635 -6.1594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9274 -4.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5120 -4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2115 -4.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7837 -7.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7 5 1 0
2 6 1 0
4 3 2 0
6 7 2 0
3 8 1 0
7 4 1 0
8 1 1 0
8 12 2 0
1 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
2 13 2 0
13 14 1 0
14 15 1 0
5 16 1 0
5 17 1 0
5 18 1 0
12 19 1 0
M END
Associated Targets(non-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 |
---|
Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Calculated Properties
Molecular Weight: 259.44 | Molecular Weight (Monoisotopic): 259.2300 | AlogP: 4.92 | #Rotatable Bonds: 4 |
Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 9.64 | CX LogP: 4.26 | CX LogD: 2.08 |
Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.71 | Np Likeness Score: 0.88 |
References
1. (2017) Compounds and methods of treating ocular disorders, |