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N-[2-(Acridin-9-ylamino)-phenyl]-N-methyl-methanesulfonamide

ID: ALA46007

Chembl Id: CHEMBL46007

PubChem CID: 135647

Max Phase: Preclinical

Molecular Formula: C21H19N3O2S

Molecular Weight: 377.47

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(c1ccccc1Nc1c2ccccc2nc2ccccc12)S(C)(=O)=O

Standard InChI: InChI=1S/C21H19N3O2S/c1-24(27(2,25)26)20-14-8-7-13-19(20)23-21-15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)21/h3-14H,1-2H3,(H,22,23)

Standard InChI Key: YRKAETCECNTJBU-UHFFFAOYSA-N

Parent:

ALA46007
N-[2-(acridin-9-ylamino)phenyl]-N-methylmethanesulfonamide

Calf thymus DNA (4845 Activities)

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

Mus musculus (284745 Activities)

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

L1210 (27553 Activities)

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

Mus sp. (1192 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: 377.47	Molecular Weight (Monoisotopic): 377.1198	AlogP: 4.53	#Rotatable Bonds: 4
Polar Surface Area: 62.30	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.46	CX LogP: 3.54	CX LogD: 2.53
Aromatic Rings: 4	Heavy Atoms: 27	QED Weighted: 0.53	Np Likeness Score: -0.95

1. Baguley BC, Denny WA, Atwell GJ, Cain BF.. (1981) Potential antitumor agents. 34. Quantitative relationships between DNA binding and molecular structure for 9-anilinoacridines substituted in the anilino ring., 24 (2): [PMID:7205885] [10.1021/jm00134a009]
2. Denny WA, Cain BF, Atwell GJ, Hansch C, Panthananickal A, Leo A.. (1982) Potential antitumor agents. 36. Quantitative relationships between experimental antitumor activity, toxicity, and structure for the general class of 9-anilinoacridine antitumor agents., 25 (3): [PMID:7069706] [10.1021/jm00345a015]
3. Henry DR, Jurs PC, Denny WA.. (1982) Structure-antitumor activity relationships of 9-anilinoacridines using pattern recognition., 25 (8): [PMID:7120279] [10.1021/jm00350a004]

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