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2-Guanidino-thiazole-4-carboxylic acid (5-fluoro-4-methyl-benzothiazol-2-yl)-amide hydrochloride ID: ALA555671
PubChem CID: 45264320
Max Phase: Preclinical
Molecular Formula: C13H12ClFN6OS2
Molecular Weight: 350.40
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1c(F)ccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12.Cl
Standard InChI: InChI=1S/C13H11FN6OS2.ClH/c1-5-6(14)2-3-8-9(5)18-13(23-8)19-10(21)7-4-22-12(17-7)20-11(15)16;/h2-4H,1H3,(H,18,19,21)(H4,15,16,17,20);1H
Standard InChI Key: ITDRTBJRRNPIID-UHFFFAOYSA-N
Molfile:
RDKit 2D
24 25 0 0 0 0 0 0 0 0999 V2000
14.9590 -0.0291 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3513 -1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2249 -2.4499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6461 -1.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 0.0320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8699 -2.8344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6290 -0.4703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.1973 -0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2331 -2.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2606 -2.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3440 -1.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2126 -2.8997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 1.3452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 2.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0
4 5 2 0
2 6 2 0
6 7 1 0
2 8 1 0
5 9 1 0
3 10 1 0
8 10 1 0
2 11 1 0
7 12 1 0
11 12 1 0
7 13 2 0
5 14 1 0
3 15 2 0
14 15 1 0
9 16 2 0
13 17 1 0
10 18 2 0
12 19 2 0
17 20 2 0
19 20 1 0
16 21 1 0
16 22 1 0
17 23 1 0
13 24 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 350.40Molecular Weight (Monoisotopic): 350.0420AlogP: 2.36#Rotatable Bonds: 3Polar Surface Area: 119.28Molecular Species: NEUTRALHBA: 6HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.29CX Basic pKa: 6.22CX LogP: 2.88CX LogD: 2.85Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.49Np Likeness Score: -2.43
References 1. Schnur RC, Gallaschun RJ, Singleton DH, Grissom M, Sloan DE, Goodwin P, McNiff PA, Fliri AF, Mangano FM, Olson TH.. (1991) Quantitative structure-activity relationships of antitumor guanidinothiazolecarboxamides with survival enhancement for therapy in the 3LL Lewis lung carcinoma model., 34 (7): [PMID:2066970 ] [10.1021/jm00111a009 ]