Details of the Drug

General Information of Drug (ID: DMTKVDZ)

Drug Name

CI-1031

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

526.5

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C25H24F2N6O5
IUPAC Name: 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridin-4-yl]-methylamino]acetic acid
Canonical SMILES: CN1CCN=C1C2=CC(=CC=C2)OC3=NC(=C(C(=C3F)N(C)CC(=O)O)F)OC4=C(C=CC(=C4)C(=N)N)O
InChI: InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)
InChIKey: NPNSVNGQJGRSNR-UHFFFAOYSA-N