PAK-104P

ID: ALA2074650

PubChem CID: 21226959

Product Number: P612607, Order Now?

Max Phase: Preclinical

Molecular Formula: C38H43N4O7P

Molecular Weight: 698.76

Molecule Type: Small molecule

In stock!

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1nc(C)c(P2(=O)O[C@H](C)C[C@@H](C)O2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1

Standard InChI: InChI=1S/C38H43N4O7P/c1-26-24-27(2)49-50(46,48-26)37-29(4)39-28(3)34(35(37)32-16-11-17-33(25-32)42(44)45)38(43)47-23-22-40-18-20-41(21-19-40)36(30-12-7-5-8-13-30)31-14-9-6-10-15-31/h5-17,25-27,36H,18-24H2,1-4H3/t26-,27-/m1/s1

Standard InChI Key: PFKHLXIJSNUZDT-KAYWLYCHSA-N

Molfile:

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M  CHG  2  46   1  47  -1
M  END

Associated Targets(Human)

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

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

MRP3 Multidrug resistance associated protein (78 Activities)

Discover Target: MRP3

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

ABCC1 Tchem Multidrug resistance-associated protein 1 (2587 Activities)

Discover Target: ABCC1

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

ABCB1 Tchem P-glycoprotein 1 (14716 Activities)

Discover Target: ABCB1

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

Calculated Properties

Molecular Weight: 698.76	Molecular Weight (Monoisotopic): 698.2869	AlogP: 6.87	#Rotatable Bonds: 10
Polar Surface Area: 124.34	Molecular Species: NEUTRAL	HBA: 10	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: 7.88	CX LogP: 6.85	CX LogD: 6.25
Aromatic Rings: 4	Heavy Atoms: 50	QED Weighted: 0.08	Np Likeness Score: -0.79

References

1. Chen ZS, Kawabe T, Ono M, Aoki S, Sumizawa T, Furukawa T, Uchiumi T, Wada M, Kuwano M, Akiyama SI.. (1999) Effect of multidrug resistance-reversing agents on transporting activity of human canalicular multispecific organic anion transporter., 56 (1): [PMID:10570049] [10.1124/mol.56.6.1219]
2. Zeng H, Chen ZS, Belinsky MG, Rea PA, Kruh GD.. (2001) Transport of methotrexate (MTX) and folates by multidrug resistance protein (MRP) 3 and MRP1: effect of polyglutamylation on MTX transport., 61 (1): [PMID:11585759]
3. Sumizawa T, Chen ZS, Chuman Y, Seto K, Furukawa T, Haraguchi M, Tani A, Shudo N, Akiyama SI.. (1997) Reversal of multidrug resistance-associated protein-mediated drug resistance by the pyridine analog PAK-104P., 51 (1): [PMID:9058594]
4. Marbeuf-Gueye C, Salerno M, Quidu P, Garnier-Suillerot A.. (2000) Inhibition of the P-glycoprotein- and multidrug resistance protein-mediated efflux of anthracyclines and calceinacetoxymethyl ester by PAK-104P., 391 (1): [PMID:10729360] [10.1016/s0014-2999(00)00047-9]
5. Jedlitschky, G G and 5 more authors. 1997-10-01 ATP-dependent transport of bilirubin glucuronides by the multidrug resistance protein MRP1 and its hepatocyte canalicular isoform MRP2. [PMID:9355767]

PAK-104P

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source