JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA3237592

1-(5-(1-(4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-yl)-1-oxidodiazen-2-yloxy)-2,4-dinitrophenoxy)-3,3-dimethyltriaz-1-ene 2-oxide

ID: ALA3237592

Chembl Id: CHEMBL3237592

PubChem CID: 90671416

Max Phase: Preclinical

Molecular Formula: C28H26FN11O10

Molecular Weight: 695.58

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(C)/[N+]([O-])=N\Oc1cc(O/N=[N+](\[O-])N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]

Standard InChI: InChI=1S/C28H26FN11O10/c1-34(2)39(47)32-49-25-16-26(24(38(45)46)15-23(25)37(43)44)50-33-40(48)36-11-9-35(10-12-36)28(42)20-13-17(7-8-21(20)29)14-22-18-5-3-4-6-19(18)27(41)31-30-22/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,31,41)/b39-32+,40-33-

Standard InChI Key: RJSLQMRPSGAUIP-UBTPORKRSA-N

Alternative Forms

Parent:

ALA3237592
(E)-dimethylamino-[5-[(Z)-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium

Associated Targets(Human)

GSTP1 Tchem Glutathione S-transferase Pi (449 Activities)

Discover Target: GSTP1

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

GSTA1 Tchem Glutathione S-transferase A1 (120 Activities)

Discover Target: GSTA1

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

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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

A549 (127892 Activities)

Explore this target

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

U-937 (7138 Activities)

Explore this target

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

EIF2S1 Tchem Eukaryotic translation initiation factor 2 subunit 1 (143 Activities)

Discover Target: EIF2S1

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

MAPK13 Tchem MAP kinase p38 (1586 Activities)

Discover Target: MAPK13

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Tumor (97 Activities)

Explore this target

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

Molecule Features

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

Drug Indications

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

Mechanisms of Action

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

Calculated Properties

Molecular Weight: 695.58	Molecular Weight (Monoisotopic): 695.1848	AlogP: 2.83	#Rotatable Bonds: 11
Polar Surface Area: 254.14	Molecular Species: ACID	HBA: 13	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 21	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 2.15	CX Basic pKa: ┄	CX LogP: -3.00	CX LogD: 1.05
Aromatic Rings: 4	Heavy Atoms: 50	QED Weighted: 0.10	Np Likeness Score: -1.08

References

1. Maciag AE, Holland RJ, Kim Y, Kumari V, Luthers CE, Sehareen WS, Biswas D, Morris NL, Ji X, Anderson LM, Saavedra JE, Keefer LK.. (2014) Nitric oxide (NO) releasing poly ADP-ribose polymerase 1 (PARP-1) inhibitors targeted to glutathione S-transferase P1-overexpressing cancer cells., 57 (6): [PMID:24521039] [10.1021/jm401550d]

Source

Source(1):

Scientific Literature