N-[2-(dimethylamino)ethyl]-2-[(4R)-4-methyl-1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-6-amido]-1,3-thiazole-4-carboxamide

• ChemBase ID: 5055
• Molecular Formular: C21H24N6O3S
• Molecular Mass: 440.51866
• Monoisotopic Mass: 440.16305966
• SMILES: c1(cc2c(cc1)[nH]c1c2[C@H](CNC1=O)C)C(=O)Nc1scc(n1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1csc(n1)NC(=O)c1ccc2c(c1)c1[C@@H](C)CNC(=O)c1[nH]2)C
• InChI: InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1
• InChIKey: QWFFPYQWUWLDBV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-2-[(4R)-4-methyl-1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-6-amido]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-2-[(4R)-4-methyl-1-oxo-2H,3H,4H,9H-pyrido[3,4-b]indole-6-amido]-1,3-thiazole-4-carboxamide
• Synonyms: (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE

Database IDs

• PubChem SID: 99443877; 160968486
• PubChem CID: 16741237

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3063345
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.5016825
• LogD (pH = 7.4): 0.24132547
• Log P: 1.077094
• Molar Refractivity: 120.6157 cm^3
• Polarizability: 45.334034 Å^3
• Polar Surface Area: 119.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.87
• LOG S: -4.66
• Solubility (Water): 9.61e-03 g/l

DETAILS

DrugBank - DB07406

Drug information: experimental