Details of the Drug

General Information of Drug (ID: DM9SF48)

Drug Name

SMTP-0

Synonyms

SMTP compounds (cancer/metabolic disorder/thromboembolism/organ failure); SMTP compounds (cancer/metabolic disorder/thromboembolism/organ failure), TMS; Triprenyl phenols (cancer/metabolic disorder/thromboembolism/organ failure), TMS

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

399.5

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C24H33NO4
IUPAC Name: (2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
Canonical SMILES: CC(=CCC/C(=C/CC[C@]1([C@H](CC2=C(C=C3C(=C2O1)CN(C3=O)C)O)O)C)/C)C
InChI: InChI=1S/C24H33NO4/c1-15(2)8-6-9-16(3)10-7-11-24(4)21(27)13-18-20(26)12-17-19(22(18)29-24)14-25(5)23(17)28/h8,10,12,21,26-27H,6-7,9,11,13-14H2,1-5H3/b16-10+/t21-,24-/m0/s1
InChIKey: QIEGDUWARWIZQX-IRTPIHDWSA-N