ID: ALA219179

Max Phase: Preclinical

Molecular Formula: C17H19N5O

Molecular Weight: 309.37

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Synonyms (1): A-425444
Synonyms from Alternative Forms(1):

Canonical SMILES: Oc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1

Standard InChI: InChI=1S/C17H19N5O/c23-13-5-6-17(18-11-13)22-9-7-21(8-10-22)12-16-19-14-3-1-2-4-15(14)20-16/h1-6,11,23H,7-10,12H2,(H,19,20)

Standard InChI Key: CBDXXUZXRDBOGH-UHFFFAOYSA-N

Associated Targets(Human)

Dopamine D4 receptor 7907 Activities

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

Dopamine D2 receptor 23596 Activities

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

Dopamine D3 receptor 14368 Activities

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

Associated Targets(non-human)

Dopamine D4 receptor 285 Activities

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

Dopamine D2 receptor 7893 Activities

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

Mustela putorius furo 1007 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

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

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

Properties

Molecular Weight: 309.37	Molecular Weight (Monoisotopic): 309.1590	AlogP: 1.99	#Rotatable Bonds: 3
Polar Surface Area: 68.28	Molecular Species: NEUTRAL	HBA: 5	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.05	CX Basic pKa: 6.05	CX LogP: 2.09	CX LogD: 2.07
Aromatic Rings: 3	Heavy Atoms: 23	QED Weighted: 0.77	Np Likeness Score: -1.88

References

1. Patel MV, Kolasa T, Mortell K, Matulenko MA, Hakeem AA, Rohde JJ, Nelson SL, Cowart MD, Nakane M, Miller LN, Uchic ME, Terranova MA, El-Kouhen OF, Donnelly-Roberts DL, Namovic MT, Hollingsworth PR, Chang R, Martino BR, Wetter JM, Marsh KC, Martin R, Darbyshire JF, Gintant G, Hsieh GC, Moreland RB, Sullivan JP, Brioni JD, Stewart AO.. (2006) Discovery of 3-methyl-N-(1-oxy-3',4',5',6'-tetrahydro-2'H-[2,4'-bipyridine]-1'-ylmethyl)benzamide (ABT-670), an orally bioavailable dopamine D4 agonist for the treatment of erectile dysfunction., 49 (25): [PMID:17149874] [10.1021/jm060662k]