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
ALA1495819

SID848480

ID: ALA1495819

Chembl Id: CHEMBL1495819

PubChem CID: 650929

Max Phase: Preclinical

Molecular Formula: C23H21N5O

Molecular Weight: 383.46

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=c1c2c(n3nnnc3n1Cc1ccccc1)-c1ccccc1CC21CCCC1

Standard InChI: InChI=1S/C23H21N5O/c29-21-19-20(18-11-5-4-10-17(18)14-23(19)12-6-7-13-23)28-22(24-25-26-28)27(21)15-16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2

Standard InChI Key: STEPKYNRQJONAV-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1495819
12-Benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one

Associated Targets(Human)

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)

Discover Target: L3MBTL1

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

BCL2L10 Tchem Bcl-2-like protein 10 (7 Activities)

Discover Target: BCL2L10

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

HepG2 (196354 Activities)

Explore this target

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

Streptococcus (3973 Activities)

Explore this target

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

Streptococcus sp. 'group A' (3417 Activities)

Explore this target

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

Cruzipain (33337 Activities)

Explore this target

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

ska Streptokinase A (5805 Activities)

Discover Target: ska

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: 383.46	Molecular Weight (Monoisotopic): 383.1746	AlogP: 3.37	#Rotatable Bonds: 2
Polar Surface Area: 65.08	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.92	CX LogD: 3.92
Aromatic Rings: 4	Heavy Atoms: 29	QED Weighted: 0.53	Np Likeness Score: -0.97

References

1. PubChem BioAssay data set,
2. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays