Details of the Drug

General Information of Drug (ID: DMCZPH4)

Drug Name

K-252a analogue

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): 0

Molecular Weight (mw)

455.5

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C27H25N3O4
IUPAC Name: 3-[(2R,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
Canonical SMILES: CC1([C@@](C[C@@H](O1)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)(CO)O)C
InChI: InChI=1S/C27H25N3O4/c1-26(2)27(33,13-31)11-19(34-26)30-18-10-6-4-8-15(18)21-22-16(12-28-25(22)32)20-14-7-3-5-9-17(14)29-23(20)24(21)30/h3-10,19,29,31,33H,11-13H2,1-2H3,(H,28,32)/t19-,27-/m1/s1
InChIKey: ONSKSKMJNHEONW-XHCCPWGMSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tropomyosin-related kinase A (TrkA)	TTTDVOJ	NTRK1_HUMAN	Inhibitor	[1]
Vascular endothelial growth factor receptor 2 (KDR)	TTUTJGQ	VGFR2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Vascular endothelial growth factor receptor 2 (KDR)	DTT	KDR	1.98E-01	0.11	0.2
Tropomyosin-related kinase A (TrkA)	DTT	NTRK1	8.72E-01	-0.04	-0.22

Molecular Expression Atlas (MEA)

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References

1	Synthesis, modeling, and in vitro activity of (3'S)-epi-K-252a analogues. Elucidating the stereochemical requirements of the 3'-sugar alcohol on tr... J Med Chem. 2005 Jun 2;48(11):3776-83.