N-{(1s)-4-[Bis(2-Chloroethyl)Amino]-1-Methylbutyl}-N-(6-Chloro-2-Methoxy-9-Acridinyl)Amine

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.

Acridines

Organic compounds

Organoheterocyclic compounds

Quinolines and derivatives

Benzoquinolines

Calculated Property

kind Value Source
logP 5.72 ALOGPS
logS -6.3 ALOGPS
Water Solubility 2.46e-04 g/l ALOGPS
logP 5.92 ChemAxon
IUPAC Name [(4S)-4-{[(9E)-6-chloro-2-methoxy-9,10-dihydroacridin-9-ylidene]amino}pentyl]bis(2-chloroethyl)amine ChemAxon
Traditional IUPAC Name [(4S)-4-{[(9E)-6-chloro-2-methoxy-10H-acridin-9-ylidene]amino}pentyl]bis(2-chloroethyl)amine ChemAxon
Molecular Weight 468.847 ChemAxon
Monoisotopic Weight 467.129795654 ChemAxon
SMILES ClCCN(CCCl)CCC[C@H](C)N=C1/C2=CC=C(Cl)C=C2NC2=CC=C(OC)C=C12 ChemAxon
Molecular Formula C23H28Cl3N3O ChemAxon
InChI InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/t16-/m0/s1 ChemAxon
InChIKey InChIKey=UKOBAUFLOGFCMV-INIZCTEOSA-N ChemAxon
Polar Surface Area (PSA) 36.86 ChemAxon
Refractivity 127.92 ChemAxon
Polarizability 50.99 ChemAxon
Rotatable Bond Count 10 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 17.52 ChemAxon
pKa (strongest basic) 9.25 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Trypanothione reductase : in Trypanosoma cruzi