Details of the Drug

General Information of Drug (ID: DMQ1B2Y)

Drug Name

WIN-64745

Synonyms

150881-28-0; Q-20547C

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

630.7

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C37H38N6O4
IUPAC Name: (1R,4S,7S)-4-benzyl-9-[(1R,4S,7S)-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Canonical SMILES: CC(C)C[C@H]1C(=O)N2[C@@H](CC3([C@@H]2NC4=CC=CC=C43)C56C[C@H]7C(=O)N[C@H](C(=O)N7[C@H]5NC8=CC=CC=C68)CC9=CC=CC=C9)C(=O)N1
InChI: InChI=1S/C37H38N6O4/c1-20(2)16-26-32(46)42-28(30(44)38-26)18-36(22-12-6-8-14-24(22)40-34(36)42)37-19-29-31(45)39-27(17-21-10-4-3-5-11-21)33(47)43(29)35(37)41-25-15-9-7-13-23(25)37/h3-15,20,26-29,34-35,40-41H,16-19H2,1-2H3,(H,38,44)(H,39,45)/t26-,27-,28-,29-,34+,35+,36?,37?/m0/s1
InChIKey: QQLUWDJRGUSAKT-PEFRYSBJSA-N