My Cart
You have no items in your shopping cart.
ID: ALA3928608
PubChem CID: 121313704
Max Phase: Preclinical
Molecular Formula: C24H33N3O3
Molecular Weight: 411.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc2ccc(N3CC[C@H](C(=O)N[C@H]4CCO[C@H](CO)C4)C(C)(C)C3)nc12
Standard InChI: InChI=1S/C24H33N3O3/c1-16-5-4-6-17-7-8-21(26-22(16)17)27-11-9-20(24(2,3)15-27)23(29)25-18-10-12-30-19(13-18)14-28/h4-8,18-20,28H,9-15H2,1-3H3,(H,25,29)/t18-,19-,20+/m0/s1
Standard InChI Key: OLJFTJILJDDJGV-SLFFLAALSA-N
Molfile:
RDKit 2D 30 33 0 0 0 0 0 0 0 0999 V2000 14.0081 -18.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8082 -18.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2242 -18.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8082 -19.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5201 -20.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2322 -19.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2322 -18.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5201 -18.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5201 -17.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2347 -17.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8057 -17.1290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5197 -20.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8068 -21.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8060 -22.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2337 -21.2481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2364 -22.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5197 -22.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5210 -23.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2381 -23.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9554 -23.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9507 -22.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6632 -22.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8057 -16.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5230 -15.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5249 -15.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8122 -14.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0960 -15.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0923 -15.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3829 -14.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3858 -13.8279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 2 4 1 0 2 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 9 11 1 0 5 12 1 0 12 13 2 0 13 14 1 0 14 17 2 0 16 15 2 0 15 12 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 23 11 1 6 23 24 1 0 23 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 1 29 30 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 411.55 | Molecular Weight (Monoisotopic): 411.2522 | AlogP: 3.05 | #Rotatable Bonds: 4 |
Polar Surface Area: 74.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 5.80 | CX LogP: 2.91 | CX LogD: 2.90 |
Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.81 | Np Likeness Score: -0.49 |
1. Kuklish SL, Antonysamy S, Bhattachar SN, Chandrasekhar S, Fisher MJ, Fretland AJ, Gooding K, Harvey A, Hughes NE, Luz JG, Manninen PR, McGee JE, Navarro A, Norman BH, Partridge KM, Quimby SJ, Schiffler MA, Sloan AV, Warshawsky AM, York JS, Yu XP.. (2016) Characterization of 3,3-dimethyl substituted N-aryl piperidines as potent microsomal prostaglandin E synthase-1 inhibitors., 26 (19): [PMID:27554445] [10.1016/j.bmcl.2016.08.023] |
Source(1):