Basic information about inhibitors

IPAD-DB ID	D00026
Name	Rolitetracycline
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 7 H 3 3 N 3 O 8
Molecular Weight	527.6 g/mol
IUPAC Name	(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
InChI	InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31-32,35,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1
InChIKey	IKQRPFTXKQQLJF-IAHYZSEUSA-N
Canonical SMILES	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O
PubChem CID	54682938
DrugBank Accession Number	DB01301
CAS Registry Number	751-97-3

Biological activity data

Ki	-
EC50	-
IC50	59 ± 5 μM (Aβ1–40 fibril)
Inhibition	14 ± 6% (Aβ42 fibril)
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-40
Effects
Research Models	IMR32 human neuroblastoma cells,
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	527.57
Hac(Computed by SwissADME)	38
Volume(Computed by ADMETlab 2.0)	514.986
Density(Computed by ADMETlab 2.0)	1.024
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	5
nHet(Computed by ADMETlab 2.0)	11
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	31
Flexibility(Computed by ADMETlab 2.0)	0.161
Stero Centers(Computed by ADMETlab 2.0)	7
LogS(Computed by ADMETlab 2.0)	-1.861
LogD(Computed by ADMETlab 2.0)	0.195

ADMET properties

logP(Computed by ADMETlab 2.0)	0.966
TPSA(Computed by SwissADME)	170.87
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	5

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-8.61

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.11