Details of the Drug

General Information of Drug (ID: DMMVWSY)

Drug Name

CK-101

Synonyms

IDRGFNPZDVBSSE-UHFFFAOYSA-N; 1660963-42-7; RX-518; N-(3-(2-((2,3-Difluoro-4-(4-(2-hydroxyethyl)piperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide; EGFR-IN-3; UNII-708TLB8J3Y; 708TLB8J3Y; AK543910; N-[3-[2-[[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]amino]quinazolin-8-yl]phenyl]acrylamide; GTPL9863; SCHEMBL16514522; KS-00000TOQ; MolPort-042-663-562; RX518; CK101; EX-A1142; BCP19075; RX 518; ZINC514250913; AKOS030632731; DS-19272; HY-19815; CS-0016788; Example 153 [US20170050936A1]; J-690231; 2-Propena

Indication

Disease Entry	ICD 11	Status	REF
Non-small-cell lung cancer	2C25.Y	Phase 1/2	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

530.6

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C29H28F2N6O2
IUPAC Name: N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
Canonical SMILES: C=CC(=O)NC1=CC=CC(=C1)C2=CC=CC3=CN=C(N=C32)NC4=C(C(=C(C=C4)N5CCN(CC5)CCO)F)F
InChI: InChI=1S/C29H28F2N6O2/c1-2-25(39)33-21-7-3-5-19(17-21)22-8-4-6-20-18-32-29(35-28(20)22)34-23-9-10-24(27(31)26(23)30)37-13-11-36(12-14-37)15-16-38/h2-10,17-18,38H,1,11-16H2,(H,33,39)(H,32,34,35)
InChIKey: IDRGFNPZDVBSSE-UHFFFAOYSA-N