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)	1.45	3.62	-14.46	2	4	0	54	232.283	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	3.72	-41.44	2	4	1	52	233.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	3.72	-41.43	2	4	1	52	233.291	4	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
ALOGPS_SOLUBILITY	1.43e-01 g/l	DrugBank-approved
Mp [°C]	116 - 120	Acros Organics
MP	116.5-118 °C(lit.)	Indofine
MP	118	TCI
Purity	97%	Fluorochem
Purity	99%	APIChem
Purity	>98%	Fluorochem
UniProt Database Links	ACH1_YEAST; GDNF_RAT; MR1AA_DANRE; MR1AL_DANRE; MR1BA_DANRE; MR1BB_DANRE; NQO2_HUMAN; PER2_HUMAN; RORA_HUMAN; SNAT_BOVIN; SNAT_CHICK; SNAT_HUMAN; SNAT_MACMU; SNAT_MESAU; SNAT_MOUSE; SNAT_PANTR; SNAT_RAT; SNAT_SHEEP; SPRE_CHLTE; SPRE_DICDI	ChEBI
mechanism	Dopamine antagonist	IBScreen Bioactives
Therapy	Endogenous neurohormone which controls photo-periodic biological rhythms	SMDC Iconix
Patent Database Links	EP0951842; EP1161948; EP1174134; EP1214944; EP1541197; EP1579860; EP1591118; EP1656939; EP1661575; EP1671630; EP1741437; EP1743633; EP1745798; EP1800666; EP1935405; EP1935407; EP1938803; EP1941872; EP1952798; US2003129590; US2003129591; US2004142904; US20	ChEBI
biological_source	Isol. from bovine pineal glands	ZereneX Building Blocks
biological_use	May influence circadian rhythms in humans	IBScreen Bioactives
Target	MT Receptor	Selleck Chemicals
Target	Others	Selleck Chemicals
biological_use	Potent effects on the control of seasonal reproduction in mammals	IBScreen Bioactives
biological_use	Product of tryptophan metabolism by the pineal gland	IBScreen Bioactives IBScreen Bioactives
mechanism	Prolactin antagonist	IBScreen Bioactives IBScreen Bioactives
mechanism	Prolactin antagonist; Dopamine antagonist	ZereneX Building Blocks
Reactome Database Links	REACT_15383; REACT_15538; REACT_18412; REACT_22239; REACT_22289	ChEBI
S phrase	S24/25: Avoid contact with skin and eyes.	Acros Organics
therap	sleep induction, modifies circadian rhythm	MicroSource Spectrum
biological_use	Synthesis and secretion subject to photoperiodic control	IBScreen Bioactives
biological_use	Tumour-inhibiting props. and role in immune system under investigation	IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MT3-1-E	Metallothionein-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	65	0.59	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.74	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.74	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.74	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	65	0.59	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.63	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.63	Functional ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.63	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	0	0.00	Functional ≤ 10μM
Z81346-1-O	Melanophores (Melanophore Cells) (cluster #1 Of 1), Other	Other	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A_CHICK	P49285	Melatonin Receptor 1A, Chick	0.176	0.80	Binding ≤ 1μM
MTR1A_HUMAN	P48039	Melatonin Receptor 1A, Human	0.1	0.82	Binding ≤ 1μM
MTR1B_HUMAN	P49286	Melatonin Receptor 1B, Human	0.1	0.82	Binding ≤ 1μM
MTR1B_CHICK	P51050	Melatonin Receptor 1B, Chick	0.176	0.80	Binding ≤ 1μM
MTR1C_CHICK	P49288	Melatonin Receptor 1C, Chick	0.176	0.80	Binding ≤ 1μM
MT3_HUMAN	P25713	Metallothionein-3, Human	64.6	0.59	Binding ≤ 1μM
NQO2_HUMAN	P16083	Quinone Reductase 2, Human	27.6	0.62	Binding ≤ 1μM
MTR1A_CHICK	P49285	Melatonin Receptor 1A, Chick	0.176	0.80	Binding ≤ 10μM
MTR1A_HUMAN	P48039	Melatonin Receptor 1A, Human	0.1	0.82	Binding ≤ 10μM
MTR1B_CHICK	P51050	Melatonin Receptor 1B, Chick	0.176	0.80	Binding ≤ 10μM
MTR1B_HUMAN	P49286	Melatonin Receptor 1B, Human	0.1	0.82	Binding ≤ 10μM
MTR1C_CHICK	P49288	Melatonin Receptor 1C, Chick	0.176	0.80	Binding ≤ 10μM
MT3_HUMAN	P25713	Metallothionein-3, Human	64.6	0.59	Binding ≤ 10μM
NQO2_HUMAN	P16083	Quinone Reductase 2, Human	27.6	0.62	Binding ≤ 10μM
Z81346	Z81346	Melanophores (Melanophore Cells)	0.1	0.82	Functional ≤ 10μM
MTR1A_CHICK	P49285	Melatonin Receptor 1A, Chick	22.6	0.63	Functional ≤ 10μM
MTR1A_HUMAN	P48039	Melatonin Receptor 1A, Human	0.1	0.82	Functional ≤ 10μM
MTR1B_CHICK	P51050	Melatonin Receptor 1B, Chick	22.6	0.63	Functional ≤ 10μM
MTR1B_HUMAN	P49286	Melatonin Receptor 1B, Human	0.1	0.82	Functional ≤ 10μM
MTR1C_CHICK	P49288	Melatonin Receptor 1C, Chick	22.6	0.63	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	0.1	0.82	Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Class A/1 (Rhodopsin-like receptors)	Rattus norvegicus Gallus gallus Canis familiaris Sus scrofa Homo sapiens Taeniopygia guttata Mus musculus Xenopus tropicalis Bos taurus Danio rerio
G alpha (i) signalling events	Gallus gallus Danio rerio Homo sapiens Xenopus tropicalis Sus scrofa Bos taurus Rattus norvegicus Canis familiaris Mus musculus Taeniopygia guttata
Serotonin and melatonin biosynthesis	Gallus gallus Xenopus tropicalis Rattus norvegicus Oryza sativa Taeniopygia guttata Canis familiaris Danio rerio Arabidopsis thaliana Dictyostelium discoideum Homo sapiens Bos taurus Mus musculus

Reactome Annotations from Targets (via Uniprot)

Description	Species
Class A/1 (Rhodopsin-like receptors)	Homo sapiens (MTR1A_HUMAN) Gallus gallus (MTR1A_CHICK)
G alpha (i) signalling events	Gallus gallus (MTR1A_CHICK) Homo sapiens (MTR1A_HUMAN)

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

Synonyms (173)
Vendors (51)
Annotations (34)
Representations (3)
Notes (24)
Targets (21)
Clustered (10)
Reactome (2)
Rings (0)
Analogs (7)