SID4262973

Names and Identifiers

Canonical SMILES: Cc1cc(C)nc(N(C#N)Cc2ccccc2)n1

Standard InChI: InChI=1S/C14H14N4/c1-11-8-12(2)17-14(16-11)18(10-15)9-13-6-4-3-5-7-13/h3-8H,9H2,1-2H3

Standard InChI Key: CUJLMQIXTBVBIN-UHFFFAOYSA-N

Molfile:

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   -2.7778   -1.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -2.7610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7946   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5090   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

Parent:

ALA1491268
Benzyl(4,6-dimethyl-2-pyrimidinyl)cyanamide

Associated Targets(Human)

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

pvdQ PvdQ (215 Activities)

Discover Target: pvdQ

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: 238.29	Molecular Weight (Monoisotopic): 238.1218	AlogP: 2.58	#Rotatable Bonds: 3
Polar Surface Area: 52.81	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 2.80	CX LogD: 2.80
Aromatic Rings: 2	Heavy Atoms: 18	QED Weighted: 0.61	Np Likeness Score: -1.14

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays