Details of the Drug

General Information of Drug (ID: DM1D2O0)

Drug Name

KML-001

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

334.75

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H15ClN2O4
IUPAC Name: N-[1-(4-chlorophenyl)ethyl]-2-(4-nitrophenoxy)acetamide
Canonical SMILES: CC(C1=CC=C(C=C1)Cl)NC(=O)COC2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C16H15ClN2O4/c1-11(12-2-4-13(17)5-3-12)18-16(20)10-23-15-8-6-14(7-9-15)19(21)22/h2-9,11H,10H2,1H3,(H,18,20)
InChIKey: FIOKOSHFWPOUGX-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Telomerase reverse transcriptase (TERT)	TTUJFD0	TERT_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Telomerase reverse transcriptase (TERT)	DTT	TERT	8.59E-10	-0.08	-0.33

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT01110226) Trial Of Cisplatin And KML-001 in Platinum Responsive Malignancies. U.S. National Institutes of Health.
2	National Cancer Institute Drug Dictionary (drug id 672554).