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Compounds
ALA1499599

SID4259864

ID: ALA1499599

Chembl Id: CHEMBL1499599

PubChem CID: 869579

Max Phase: Preclinical

Molecular Formula: C10H13N5

Molecular Weight: 203.25

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1nnc2ccc(N3CCCC3)nn12

Standard InChI: InChI=1S/C10H13N5/c1-8-11-12-9-4-5-10(13-15(8)9)14-6-2-3-7-14/h4-5H,2-3,6-7H2,1H3

Standard InChI Key: ODRDNKHQIVRNRC-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1499599
3-Methyl-6-(1-pyrrolidinyl)-[1,2,4]triazolo[4,3-b]pyridazine

Associated Targets(Human)

HTT Tchem Huntingtin (19182 Activities)

Discover Target: HTT

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

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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

RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

Associated Targets(non-human)

Impa1 Inositol monophosphatase 1 (16203 Activities)

Discover Target: Impa1

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

ksi Steroid Delta-isomerase (8 Activities)

Discover Target: ksi

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: 203.25	Molecular Weight (Monoisotopic): 203.1171	AlogP: 1.03	#Rotatable Bonds: 1
Polar Surface Area: 46.32	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 2.09	CX LogP: 0.92	CX LogD: 0.92
Aromatic Rings: 2	Heavy Atoms: 15	QED Weighted: 0.69	Np Likeness Score: -3.00

References

1. PubChem BioAssay data set,
2. Kobe A, Caaveiro JM, Tashiro S, Kajihara D, Kikkawa M, Mitani T, Tsumoto K.. (2013) Incorporation of rapid thermodynamic data in fragment-based drug discovery., 56 (5): [PMID:23419007] [10.1021/jm301603n]

Source

Source(2):