1-(6-methoxy-4-methylquinazolin-2-yl)guanidine

ID: ALA495496

Chembl Id: CHEMBL495496

Cas Number: 244052-68-4

PubChem CID: 1584458

Max Phase: Preclinical

Molecular Formula: C11H13N5O

Molecular Weight: 231.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: GNF-Pf-3361 | 244052-68-4|1-(6-methoxy-4-methylquinazolin-2-yl)guanidine|2-(6-methoxy-4-methylquinazolin-2-yl)guanidine|n-(6-methoxy-4-methylquinazolin-2-yl)guanidine|GNF-PF-3361|ST002656|Cambridge id 5228470|TimTec1_000043|CBDivE_012170|amino(6-methoxy-4-methylquinazolin-2-yl)carboxamidine|CHEMBL495496|SCHEMBL4104105|DTXSID30364521|BDBM196144|HMS1534B21|AKOS000270433|AKOS005558834|NCGC00175527-01|LS-09450|US9211296, Table 7, Compd: 17|CS-0320618|EU-0040045|AB00075951-01|EN300-1688896|SR-0100044Show More

Canonical SMILES:  COc1ccc2nc(NC(=N)N)nc(C)c2c1

Standard InChI:  InChI=1S/C11H13N5O/c1-6-8-5-7(17-2)3-4-9(8)15-11(14-6)16-10(12)13/h3-5H,1-2H3,(H4,12,13,14,15,16)

Standard InChI Key:  KPRNJNPVSRLVHN-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

Huh-7 (12904 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Vaccinia virus (4609 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium yoelii (6656 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OPG071 DNA polymerase (35 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 231.26Molecular Weight (Monoisotopic): 231.1120AlogP: 1.25#Rotatable Bonds: 2
Polar Surface Area: 96.91Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.47CX LogP: 1.05CX LogD: 0.72
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.53Np Likeness Score: -1.05

References

1. Ciustea M, Silverman JE, Druck Shudofsky AM, Ricciardi RP..  (2008)  Identification of non-nucleoside DNA synthesis inhibitors of vaccinia virus by high-throughput screening.,  51  (20): [PMID:18808105] [10.1021/jm800366g]
2. Plouffe D, Brinker A, McNamara C, Henson K, Kato N, Kuhen K, Nagle A, Adrián F, Matzen JT, Anderson P, Nam TG, Gray NS, Chatterjee A, Janes J, Yan SF, Trager R, Caldwell JS, Schultz PG, Zhou Y, Winzeler EA..  (2008)  In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen.,  105  (26): [PMID:18579783] [10.1073/pnas.0802982105]
3. Meister S, Plouffe DM, Kuhen KL, Bonamy GM, Wu T, Barnes SW, Bopp SE, Borboa R, Bright AT, Che J, Cohen S, Dharia NV, Gagaring K, Gettayacamin M, Gordon P, Groessl T, Kato N, Lee MC, McNamara CW, Fidock DA, Nagle A, Nam TG, Richmond W, Roland J, Rottmann M, Zhou B, Froissard P, Glynne RJ, Mazier D, Sattabongkot J, Schultz PG, Tuntland T, Walker JR, Zhou Y, Chatterjee A, Diagana TT, Winzeler EA..  (2011)  Imaging of Plasmodium liver stages to drive next-generation antimalarial drug discovery.,  334  (6061): [PMID:22096101] [10.1126/science.1211936]
4.  (2015)  Therapeutic compounds for blocking DNA synthesis of POX viruses,