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N-(6-fluoro-1-(methylthio)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyanamide ID: ALA4560356
PubChem CID: 25239626
Max Phase: Preclinical
Molecular Formula: C13H13FN4S
Molecular Weight: 276.34
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CSC1(NC#N)NCCc2c1[nH]c1ccc(F)cc21
Standard InChI: InChI=1S/C13H13FN4S/c1-19-13(17-7-15)12-9(4-5-16-13)10-6-8(14)2-3-11(10)18-12/h2-3,6,16-18H,4-5H2,1H3
Standard InChI Key: TXDRKEAAHURGHQ-UHFFFAOYSA-N
Molfile:
RDKit 2D
19 21 0 0 0 0 0 0 0 0999 V2000
9.2912 -9.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0380 -10.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4534 -11.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2710 -11.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4375 -9.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2538 -9.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6762 -10.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7952 -9.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5523 -9.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4814 -10.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1522 -10.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8979 -10.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9688 -9.7789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0509 -12.0923 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8.8777 -8.5929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9961 -8.8901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.7079 -9.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2851 -7.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6866 -7.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0
3 4 1 0
4 7 2 0
6 5 2 0
5 2 1 0
6 7 1 0
7 10 1 0
9 8 1 0
8 6 1 0
9 10 2 0
9 1 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 1 1 0
3 14 1 0
1 15 1 0
1 16 1 0
16 17 1 0
15 18 1 0
18 19 3 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 276.34Molecular Weight (Monoisotopic): 276.0845AlogP: 2.00#Rotatable Bonds: 2Polar Surface Area: 63.64Molecular Species: NEUTRALHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 2.28CX LogP: 2.72CX LogD: 2.72Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.45Np Likeness Score: -0.36
References 1. Rice AJ, Lei H, Santarsiero BD, Lee H, Johnson ME.. (2016) Ca-asp bound X-ray structure and inhibition of Bacillus anthracis dihydroorotase (DHOase)., 24 (19): [PMID:27499369 ] [10.1016/j.bmc.2016.07.055 ]