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ZINC 12

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Quick Search ZINC ID or SMILES

Synonyms (180)
Vendors (12)
Annotations (29)
Representations (1)
Notes (6)
Targets (8)
Clustered (9)
Reactome (6)
Rings (0)
Analogs (5)

ZINC06021033

6021033

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
March 1^st, 2006	10	Yes

Popular Name: Amphetamine Amphetamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 300-62-9 , 51-63-8 , 51-64-9 , 60-13-9 , 60-15-1

Other Names:

(+)-(S)-Amphetamine

(+)-alpha-Methylphenethylamine

(+)-alpha-Methylphenylethylamine

(+)-Amitrene; (+)-Amphetamine sulfate; (+)-Amphetamine sulphate; (+)-alpha-Methylphenethylamine sulfate (2:1); (S)-Amphetamine sulfate; (S)-alpha-Methylbenzeneethanamine sulfate; ADDERALL 10; ADDERALL 12.5; ADDERALL 15; ADDERALL 20; ADDERALL 30; ADDERALL

(+)-Amphetamine

(+-)-2-Amino-1-phenylpropane sulfate; (+-)-Amphetamine sulfate; (+-)-Phenisopropylamine sulfate; (+-)-alpha-Methylphenethylamine sulfate (2:1); Amphamine sulfate; Amphetamine sulfate; Amphetamine sulphate; Amphetamini sulfas; Amphetaminium sulfuricum; DL-

(+/-)-Benzedrine

(+/-)-Benzedrine;(+/-)-beta-Phenylisopropylamine;(+/-)-Desoxynorephedrine;1-Methyl-2-phenylethylamine;1-Phenyl-2-aminopropane;3-Methoxyamphetamine;alpha-Methylbenzeneethaneamine;Amfetamine;Amphetamine Sulfate;beta-Aminopropylbenzene;beta-Phenyl-isopropyla

(+/-)-beta-Phenylisopropylamine

(+/-)-Desoxynorephedrine

(2S)-(+)-Amphetamine

(2S)-1-phenylpropan-2-amine

(2S)-1-phenylpropan-2-amine; sulfuric acid

(alphaS)-alpha-methylbenzeneethanamine

(R)-amphetamine; CPD-7659; L-amphetamine; levamphetamine

(S)-(+)-Amphetamine

(S)-(+)-beta-Phenylisopropylamine

(S)-1-Phenyl-2-aminopropane

(S)-1-Phenyl-2-propanamine

(S)-1-Phenyl-2-propylamine

(S)-alpha-methylbenzeneethanamine

(S)-alpha-Methylphenethylamine

(S)-alpha-Phenylethylamine

(S)-Amphetamine

1-Methyl-2-phenylethylamine

1-Phenyl-2-aminopropane

1-Phenylpropan-2-amin; 1-phenyl-2-aminopropane; Amfetamine; Amphetamin; Amphetamine; alpha-methylbenzeneethaneamine; alpha-methylphenylethylamine; amfetaminum; amphetamine; beta-Phenylisopropylamin; beta-aminopropylbenzene; beta-phenylisopropylamine; deso

3-Methoxy-a-methylbenzeneethanamine

3-Methoxyamphetamine

3-Methoxyphenylisopropylamine

300-62-9; Amfetamin (TN); Amfetamine (INN); Amphetamine; D07445

4-12-00-02587 (Beilstein Handbook Reference)

51-63-8; D02078; Dexedrine (TN); Dextroamphetamine sulfate (USP); Dextrostat (TN)

51-64-9; C07884; Dextroamphetamine

ALPHA-METHYL-BENZENEETHANAMIDE (SEE ALSO DL-AMPHETAMINE SULFATE); C9H13N; LS-1428; Phenethylamine, alpha-methyl-

alpha-Methylbenzeneethaneamine

alpha-Methylphenethylamine, d-form

Amfetamine (INN

Amphetamine Resin Complex (FDA); Amphetamine Aspartate (FDA); Amfetamine (BAN

Amphetamine Sulfate

BAN); Amphetamine resin complex (FDA); Amphetamine Aspartate (FDA); Amphetamine sulfate (FDA

BAN); Amphetamine resin complex (FDA); Amphetamine Aspartate (FDA); Amphetamine Sulfate (USP

Benzeneethanamine, alpha-methyl-, (alphaS)-

Benzeneethanamine, alpha-methyl-, (aS)- (9CI)

Benzeneethanamine, alpha-methyl-, (S)-

beta-Aminopropylbenzene

beta-phenyl-isopropylamine

D-(+)-Amphetamine

D-(S)-Amphetamine

D-1-Phenyl-2-aminopropan

d-1-Phenyl-2-aminopropan [German]

D-1-Phenyl-2-aminopropane

D-2-Amino-1-phenylpropane

D-alpha-methylphenethylamine

D-amphetamine sulfate

Desamfetamina [DCIT]

Dexamfetamina [INN-Spanish]

Dexamfetamine (BAN

Dexamfetamine (INN)

Dexamfetaminum [INN-Latin]

Dexamphetamine (DCF); Dexamfetamine (BAN

Dexamphetaminum

Dexamphetaminum [INN-Latin]

Dexanfetamina [INN-Spanish]

Dexedrine Spansule

dextro-Amphetamine

Dextro-Amphetamine Sulfate

dextroamphetamine

Dextroamphetamine (USAN)

Dextroamphetamine resin complex

Dextroamphetamine Sulfate

Dextroamphetamine [USAN]

dl-1-Phenyl-2-aminopropane

DL-alpha-Methylphenethylamine

EINECS 200-112-1

FDA); Amphetamine Adipate (FDA)

Fenylo-izopropylaminyl

INN); Amphetamine Sulfate (FDA

INN); Dexamphetamine (DCF); Dextroamphetamine (USAN); Dextroamphetamine resin complex (FDA); Dextroamphetamine Saccharate (FDA); Dextroamphetamine Adipate (FDA); Dextroamphetamine sulfate (FDA

INN); Dexamphetamine (DCF); Dextroamphetamine (USAN); Dextroamphetamine resin complex (FDA); Dextroamphetamine sulfate (FDA

INN); Dextroamphetamine (USAN); Dextroamphetamine resin complex (FDA); Dextroamphetamine Saccharate (FDA); Dextroamphetamine Adipate (FDA); Dextroamphetamine Sulfate (FDA

INN); Dextroamphetamine Resin Complex (FDA); Amphetamine Adipate (FDA); Dexamphetamine (DCF); Dextroamphetamine (USAN); Dextroamphetamine Sulfate (FDA

m-Methoxy-a-methylphenethylamine

m-Methoxyamphetamine

Methamphetamine HCL

MolPort-004-285-839

NCGC00168247-01

Phenethylamine, alpha-methyl-, (+)-

Phenethylamine, alpha-methyl-, (+)- (8CI)

Phenethylamine, alpha-methyl-, d-

Phenylisopropylamine

S(+)-Amphetamine

UNII-TZ47U051FI

USP); Amphetamine Adipate (FDA)

USP); Dextroamphetamine Phosphate (USP)

USP); Dextroamphetamine Saccharate (FDA); Dextroamphetamine Adipate (FDA); Dextroamphetamine Phosphate (USP)

USP); Dextroamphetamine Saccharate (FDA); Dextroamphetamine Phosphate (USP); Dextroamphetamine Adipate (FDA)

[1-(3-Methoxyphenyl)-2-propyl]amine

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.32	4.01	-39.14	3	1	1	28	136.218	2	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Molecular_Solubility	7.227	Bitter DB
ALOGPS_SOLUBILITY	1.74e+00 g/l	DrugBank-approved
UniProt Database Links	CART_BOVIN; CART_HUMAN; CART_MOUSE; CART_PIG; CART_RAT; CD47_RAT; NACC1_MOUSE	ChEBI
PUBCHEM_PATENT_ID	EP0255728A2; EP0255728B1	IBM Patent Data
Patent Database Links	EP1083178; EP1178047; EP1178048; EP1340980; EP1340981; EP1364957; EP1364958; EP1400529; EP1568770; EP1577317; EP1602374; EP1632245; EP1634498; EP1661558; EP1690531; EP1743631; EP1815846; EP1825851; EP1829527; EP1829528; EP1829862; EP1829866; EP1829867; EP	ChEBI
Patent Database Links	US2007264323; WO2007133203	ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7660	0.72	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7660	0.72	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7660	0.72	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7660	0.72	Binding ≤ 10μM
TAAR1-2-E	Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	935	0.84	Functional ≤ 10μM
CP2A5-1-E	Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2850	0.78	ADME/T ≤ 10μM
CP2A6-1-E	Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic	Eukaryotes	3500	0.76	ADME/T ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	490	0.88	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	500	0.88	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	7660	0.72	Binding ≤ 10μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	7660	0.72	Binding ≤ 10μM
5HT1D_RAT	P28565	Serotonin 1d (5-HT1d) Receptor, Rat	7660	0.72	Binding ≤ 10μM
5HT1F_RAT	P30940	Serotonin 1f (5-HT1f) Receptor, Rat	7660	0.72	Binding ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	490	0.88	Functional ≤ 10μM
TAAR1_HUMAN	Q96RJ0	Trace Amine-associated Receptor 1, Human	935	0.84	Functional ≤ 10μM
CP2A5_MOUSE	P20852	Cytochrome P450 2A5, Mouse	2850	0.78	ADME/T ≤ 10μM
CP2A6_HUMAN	P11509	Cytochrome P450 2A6, Human	3500	0.76	ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Amine ligand-binding receptors	Homo sapiens (TAAR1_HUMAN)
CYP2E1 reactions	Homo sapiens (CP2A6_HUMAN)
G alpha (i) signalling events	Rattus norvegicus (5HT1B_RAT)
G alpha (s) signalling events	Homo sapiens (TAAR1_HUMAN)
Serotonin receptors	Rattus norvegicus (5HT1B_RAT)
Xenobiotics	Homo sapiens (CP2A6_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

Synonyms (180)
Vendors (12)
Annotations (29)
Representations (1)
Notes (6)
Targets (8)
Clustered (9)
Reactome (6)
Rings (0)
Analogs (5)