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3-Dipropylamino-chroman-6-ol

ID: ALA69414

Chembl Id: CHEMBL69414

Cas Number: 116005-04-0

PubChem CID: 86146

Max Phase: Preclinical

Molecular Formula: C15H23NO2

Molecular Weight: 249.35

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCN(CCC)C1COc2ccc(O)cc2C1

Standard InChI: InChI=1S/C15H23NO2/c1-3-7-16(8-4-2)13-9-12-10-14(17)5-6-15(12)18-11-13/h5-6,10,13,17H,3-4,7-9,11H2,1-2H3

Standard InChI Key: COYBCQFIVNQGKW-UHFFFAOYSA-N

Parent:

ALA69414
6-Hydroxy-3,4-dihydro-3-(dipropylamino)-2H-1-benzopyran

Drd2 Dopamine D2 receptor (7893 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Drd5 Dopamine receptor (1304 Activities)

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 249.35	Molecular Weight (Monoisotopic): 249.1729	AlogP: 2.82	#Rotatable Bonds: 5
Polar Surface Area: 32.70	Molecular Species: BASE	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.13	CX Basic pKa: 9.34	CX LogP: 2.97	CX LogD: 1.33
Aromatic Rings: 1	Heavy Atoms: 18	QED Weighted: 0.87	Np Likeness Score: -0.06

1. Dijkstra D, Mulder TB, Rollema H, Tepper PG, Van der Weide J, Horn AS.. (1988) Synthesis and pharmacology of trans-4-n-propyl-3,4,4a,10b-tetrahydro-2H,5H-1-benzopyrano[4,3-b ]-1,4-oxazin-7- and -9-ols: the significance of nitrogen pKa values for central dopamine receptor activation., 31 (11): [PMID:2903247] [10.1021/jm00119a020]
2. DeWald HA, Heffner TG, Jaen JC, Lustgarten DM, McPhail AT, Meltzer LT, Pugsley TA, Wise LD.. (1990) Synthesis and dopamine agonist properties of (+-)-trans-3,4,4a,10b-tetrahydro-4-propyl-2H,5H-[1]benzopyrano [4,3-b]-1,4-oxazin-9-ol and its enantiomers., 33 (1): [PMID:1967318] [10.1021/jm00163a068]
3. Wise LD, DeWald HA, Hawkins ES, Reynolds DM, Heffner TG, Meltzer LT, Pugsley TA.. (1988) 6- and 8-hydroxy-3,4-dihydro-3-(dipropylamino)-2H-1-benzopyrans. Dopamine agonists with autoreceptor selectivity., 31 (3): [PMID:3346882] [10.1021/jm00398a032]

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