ID: ALA2074767

Max Phase: Preclinical

Molecular Formula: C25H35N4O+

Molecular Weight: 407.58

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CCC1C[N+]2(CCCC3(C)N=N3)C3CC45c6ccccc6N(C)C4C2CC1C3C5O

Standard InChI: InChI=1S/C25H35N4O/c1-4-15-14-29(11-7-10-24(2)26-27-24)19-12-16(15)21-20(29)13-25(23(21)30)17-8-5-6-9-18(17)28(3)22(19)25/h5-6,8-9,15-16,19-23,30H,4,7,10-14H2,1-3H3/q+1

Standard InChI Key: JWNJXPKXYBPWQH-UHFFFAOYSA-N

Associated Targets(Human)

Solute carrier family 22 member 1 646 Activities

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

P-glycoprotein 1 14716 Activities

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

Solute carrier organic anion transporter family member 1A2 104 Activities

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

Associated Targets(non-human)

Solute carrier family 22 member 1 176 Activities

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

Multidrug resistance protein 1a 106 Activities

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

Solute carrier organic anion transporter family member 1A1 265 Activities

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

Solute carrier organic anion transporter family member 1A4 114 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: 407.58	Molecular Weight (Monoisotopic): 407.2805	AlogP: 3.71	#Rotatable Bonds: 5
Polar Surface Area: 48.19	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: -1.06	CX LogD: -1.06
Aromatic Rings: 1	Heavy Atoms: 30	QED Weighted: 0.76	Np Likeness Score: 1.53

References

1. Renes J, de Vries EG, Nienhuis EF, Jansen PL, Müller M.. (1999) ATP- and glutathione-dependent transport of chemotherapeutic drugs by the multidrug resistance protein MRP1., 126 (1): [PMID:10188979] [10.1038/sj.bjp.0702360]
2. Müller M, Mayer R, Hero U, Keppler D.. (1994) ATP-dependent transport of amphiphilic cations across the hepatocyte canalicular membrane mediated by mdr1 P-glycoprotein., 343 (1): [PMID:7909523] [10.1016/0014-5793(94)80312-9]
3. van Montfoort JE, Müller M, Groothuis GM, Meijer DK, Koepsell H, Meier PJ.. (2001) Comparison of "type I" and "type II" organic cation transport by organic cation transporters and organic anion-transporting polypeptides., 298 (1): [PMID:11408531]
4. van Montfoort JE, Hagenbuch B, Fattinger KE, Müller M, Groothuis GM, Meijer DK, Meier PJ.. (1999) Polyspecific organic anion transporting polypeptides mediate hepatic uptake of amphipathic type II organic cations., 291 (1): [PMID:10490898]