| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 31 | Yes |
Popular Name: Adapalene Adapalene
Find On: PubMed — Wikipedia — Google
CAS Numbers: 106685-40-9 , [106685-40-9]
106685-40-9; Adapalene (JAN/USAN/INN); D01112; Differin (TN)
2-Naphthalenecarboxylic acid, 6-(4-methoxy-3-tricyclo(3.3.1.1(sup 3,7))dec-1-ylphenyl)-
2-Naphthalenecarboxylic acid, 6-(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-
6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic acid
6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic acid; Adapalene
6-(3-(Adamantan-1-yl)-4-methoxyphenyl)-2-naphthoic acid
6-(3-adamantan-1-yl-4-methoxyphenyl)naphthalene-2-carboxylic acid
6-[3-(1-ADAMANTYL)-4-METHOXYPHENYL]-2-NAPHTHALENE CARBOXYLIC ACID
6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
6-[3-(adamantan-1-yl)-4-methoxyphenyl]-2-naphthoic acid
ADAMANTANYLMETHOXYPHENYLNAPHTHOICACI
adapalene; adapaleno; adapalenum
ADAPALENE; CPD000466349; SAM001246663
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 7.69 | 15.7 | -51.53 | 0 | 3 | -1 | 49 | 411.521 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.01e-06 g/l | DrugBank-approved |
| Purity | 95+% | Matrix Scientific |
| Indications | acne | KeyOrganics Bioactives |
| Therapy | anti-acne | SMDC Iconix |
| Patent Database Links | EP1532974; EP1614430; EP1661878; EP1685843; EP1762241; EP1813312; US2004254182; US2006116427; US2007191366; US2007203080; US2007207222; US2007248658; US2007249713; US2007259013; US2008214620; US2008221086; US2008234313; US2008267911; US2008267912; US20082 | ChEBI |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP02640a | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| Target | Retinoid Receptor | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP02640a | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| RARA-1-E | Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1100 | 0.27 | Binding ≤ 10μM |
| RARB-1-E | Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic | Eukaryotes | 34 | 0.34 | Binding ≤ 10μM |
| RARG-1-E | Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic | Eukaryotes | 130 | 0.31 | Binding ≤ 10μM |
| Z80135-1-O | F9 (cluster #1 Of 1), Other | Other | 37 | 0.34 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| RARB_HUMAN | P10826 | Retinoic Acid Receptor Beta, Human | 34 | 0.34 | Binding ≤ 1μM |
| RARG_HUMAN | P13631 | Retinoic Acid Receptor Gamma, Human | 130 | 0.31 | Binding ≤ 1μM |
| RARA_HUMAN | P10276 | Retinoic Acid Receptor Alpha, Human | 1100 | 0.27 | Binding ≤ 10μM |
| RARB_HUMAN | P10826 | Retinoic Acid Receptor Beta, Human | 34 | 0.34 | Binding ≤ 10μM |
| RARG_HUMAN | P13631 | Retinoic Acid Receptor Gamma, Human | 130 | 0.31 | Binding ≤ 10μM |
| Z80135 | Z80135 | F9 | 37 | 0.34 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway |
No pre-computed analogs available. Try a structural similarity search.