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9-Chloro-6,7-dihydro-5-benzocycloheptene-8-carboxaldehyde guanylhydrazone

ID: ALA456594

Chembl Id: CHEMBL456594

PubChem CID: 44588414

Max Phase: Preclinical

Molecular Formula: C13H15ClN4

Molecular Weight: 262.74

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N=C(N)N/N=C/C1=C(Cl)c2ccccc2CCC1

Standard InChI: InChI=1S/C13H15ClN4/c14-12-10(8-17-18-13(15)16)6-3-5-9-4-1-2-7-11(9)12/h1-2,4,7-8H,3,5-6H2,(H4,15,16,18)/b17-8+

Standard InChI Key: GQGNCDWOCROBBL-CAOOACKPSA-N

Parent:

ALA456594
9-Chloro-6,7-dihydro-5-benzocycloheptene-8-carboxaldehyde guanylhydrazone

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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

env Envelope glycoprotein gp160 (34 Activities)

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

gag Gag polyprotein (17 Activities)

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

env Envelope glycoprotein gp70 (17 Activities)

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

env Envelope glycoprotein gp160 (1 Activities)

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

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

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

Molecular Weight: 262.74	Molecular Weight (Monoisotopic): 262.0985	AlogP: 2.44	#Rotatable Bonds: 2
Polar Surface Area: 74.26	Molecular Species: NEUTRAL	HBA: 2	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.05	CX LogP: 2.30	CX LogD: 1.58
Aromatic Rings: 1	Heavy Atoms: 18	QED Weighted: 0.44	Np Likeness Score: -0.65

1. LaFrate AL, Gunther JR, Carlson KE, Katzenellenbogen JA.. (2008) Synthesis and biological evaluation of guanylhydrazone coactivator binding inhibitors for the estrogen receptor., 16 (23): [PMID:18976929] [10.1016/j.bmc.2008.10.007]

Source(1):