| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 25th, 2009 | 16 | Yes |
Popular Name: KETAMINE HYDROCHLORIDE KETAMINE HYDROCHLORIDE
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1867-66-9 , 1867-66-9; 33795-24-3; 6740-88-1 , 33643-46-8 , 6740-88-1 , [1867-66-9]
(+)-ketamine; (2R)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone; (R)-(+)-ketamine
(+/-)-2-(2-Chlorophenyl)-2-(methylamino)cyclohexanone
(+/-)-2-(o-Chlorophenyl)-2-(methylamino)cyclohexanone
(-)-Ketamine;(S)-(-)-Ketamine;(S)-Ketamine;CI 581 base;Ketamine Base;Ketamine HCL;L-Ketamine
(±)-2-(2-Chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride
1867-66-9; C07843; Ketamine hydrochloride
1867-66-9; D00711; Ketalar (TN); Ketamine hydrochloride (JP16/USP)
2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
2-(2-Chlorophenyl)-2-(methylamino)cyclohexanone
2-(2-Chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride
2-(Methylamino)-2-(2-chlorophenyl)cyclohexanone
2-(o-Chlorophenyl)-2-(methylamino)-cyclohexanone
2-(o-Chlorophenyl)-2-(methylamino)cyclohexanone
33643-46-8; D07283; Esketamine (INN)
6740-88-1; D08098; Ketamine (INN); Tekam (TN)
cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-
Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)- (9CI)
Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, (+-)-
Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, (+-)- (9CI)
Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, (+/-)-
Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, (.+-.)-
Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, (.+/-.)-
Cyclohexanone, 2-(o-chlorophenyl)-2-(methylamino)-
Cyclohexanone, 2-(o-chlorophenyl)-2-(methylamino)-, (+-)-
Cyclohexanone, 2-(o-chlorophenyl)-2-(methylamino)-, (+/-)- (8CI)
Cyclohexanone, 2-(o-chlorophenyl)-2-(methylamino)-, (.+-.)-
| 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) | 2.96 | 5.44 | -6.15 | 1 | 2 | 0 | 29 | 237.73 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.64e-02 g/l | DrugBank-approved |
| UniProt Database Links | AK1CD_MESAU; ANS1B_HUMAN; ANS1B_RAT; ARC_CHICK; ARC_RAT; CD47_RAT; CELF2_HUMAN; CELF2_MOUSE; CELF2_PONAB; CELF2_RAT; CGA_CONDI; CKBR_CONSL; CKE_CONER; CKG_CONGE; CKL_CONLY; CKP1_CONPI; CKP2_CONPI; CKP3_CONPI; CKP_CONPU; CKR1A_CONRO; CKR1B_CONRO; CKR1C_CON | ChEBI |
| PUBCHEM_PATENT_ID | EP0008227A1; EP0015658A1; EP0081923A2; EP0093380A2; EP0105361A1; EP0116967A1; EP0125469A1; EP0128706A2; EP0128831A2; EP0128831B1; EP0132983A1; EP0132983B2; EP0133673A1; EP0142074A2; EP0142074B2; EP0152862A2; EP0156175A1; EP0160169A1; EP0161063A1; EP016106 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NMD3A-2-E | Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 6), Eukaryotic | Eukaryotes | 420 | 0.56 | Binding ≤ 10μM |
| NMD3B-2-E | Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic | Eukaryotes | 420 | 0.56 | Binding ≤ 10μM |
| NMDE1-2-E | Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic | Eukaryotes | 420 | 0.56 | Binding ≤ 10μM |
| NMDE2-1-E | Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 420 | 0.56 | Binding ≤ 10μM |
| NMDE3-1-E | Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 420 | 0.56 | Binding ≤ 10μM |
| NMDE4-2-E | Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 420 | 0.56 | Binding ≤ 10μM |
| NMDZ1-2-E | Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 420 | 0.56 | Binding ≤ 10μM |
| Z104297-3-O | Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #3 Of 3), Other | Other | 3200 | 0.48 | Binding ≤ 10μM |
| Z104298-2-O | Glutamate NMDA Receptor; GRIN1/GRIN2A (cluster #2 Of 2), Other | Other | 6100 | 0.46 | Binding ≤ 10μM |
| Z104302-3-O | Glutamate NMDA Receptor (cluster #3 Of 7), Other | Other | 860 | 0.53 | Binding ≤ 10μM |
| Z104302-1-O | Glutamate NMDA Receptor (cluster #1 Of 3), Other | Other | 8860 | 0.44 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NMDZ1_HUMAN | Q05586 | Glutamate (NMDA) Receptor Subunit Zeta 1, Human | 420 | 0.56 | Binding ≤ 1μM |
| Z104302 | Z104302 | Glutamate NMDA Receptor | 610 | 0.54 | Binding ≤ 1μM |
| NMD3A_HUMAN | Q8TCU5 | Glutamate [NMDA] Receptor Subunit 3A, Human | 420 | 0.56 | Binding ≤ 1μM |
| NMD3B_HUMAN | O60391 | Glutamate [NMDA] Receptor Subunit 3B, Human | 420 | 0.56 | Binding ≤ 1μM |
| NMDE1_HUMAN | Q12879 | Glutamate [NMDA] Receptor Subunit Epsilon 1, Human | 420 | 0.56 | Binding ≤ 1μM |
| NMDE2_HUMAN | Q13224 | Glutamate [NMDA] Receptor Subunit Epsilon 2, Human | 420 | 0.56 | Binding ≤ 1μM |
| NMDE3_HUMAN | Q14957 | Glutamate [NMDA] Receptor Subunit Epsilon 3, Human | 420 | 0.56 | Binding ≤ 1μM |
| NMDE4_HUMAN | O15399 | Glutamate [NMDA] Receptor Subunit Epsilon 4, Human | 420 | 0.56 | Binding ≤ 1μM |
| NMDZ1_HUMAN | Q05586 | Glutamate (NMDA) Receptor Subunit Zeta 1, Human | 420 | 0.56 | Binding ≤ 10μM |
| Z104302 | Z104302 | Glutamate NMDA Receptor | 610 | 0.54 | Binding ≤ 10μM |
| Z104298 | Z104298 | Glutamate NMDA Receptor; GRIN1/GRIN2A | 6100 | 0.46 | Binding ≤ 10μM |
| Z104297 | Z104297 | Glutamate NMDA Receptor; GRIN1/GRIN2B | 3200 | 0.48 | Binding ≤ 10μM |
| NMD3A_HUMAN | Q8TCU5 | Glutamate [NMDA] Receptor Subunit 3A, Human | 420 | 0.56 | Binding ≤ 10μM |
| NMD3B_HUMAN | O60391 | Glutamate [NMDA] Receptor Subunit 3B, Human | 420 | 0.56 | Binding ≤ 10μM |
| NMDE1_HUMAN | Q12879 | Glutamate [NMDA] Receptor Subunit Epsilon 1, Human | 420 | 0.56 | Binding ≤ 10μM |
| NMDE2_HUMAN | Q13224 | Glutamate [NMDA] Receptor Subunit Epsilon 2, Human | 420 | 0.56 | Binding ≤ 10μM |
| NMDE3_HUMAN | Q14957 | Glutamate [NMDA] Receptor Subunit Epsilon 3, Human | 420 | 0.56 | Binding ≤ 10μM |
| NMDE4_HUMAN | O15399 | Glutamate [NMDA] Receptor Subunit Epsilon 4, Human | 420 | 0.56 | Binding ≤ 10μM |
| Z104302 | Z104302 | Glutamate NMDA Receptor | 8860 | 0.44 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| CREB phosphorylation through the activation of CaMKII | |
| EPHB-mediated forward signaling | |
| Ras activation uopn Ca2+ infux through NMDA receptor | |
| Unblocking of NMDA receptor, glutamate binding and activation |
