Details of the Drug

General Information of Drug (ID: DMF3YQZ)

Drug Name

Ro-27-3225

Indication

Disease Entry	ICD 11	Status	REF
Obesity	5B81	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

782.9

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

22

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C41H54N10O6
IUPAC Name: (2S)-N-[1-[(2-amino-2-oxoethyl)-methylamino]-3-(2H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-(butanoylamino)-3-cyclopenta-1,3-dien-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
Canonical SMILES: CCCC(=O)N[C@@H](CC1=CC=CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(CC3=C4C=CC=CC4=NC3)C(=O)N(C)CC(=O)N
InChI: InChI=1S/C41H54N10O6/c1-3-12-36(53)47-32(21-27-15-7-8-16-27)38(55)49-33(22-26-13-5-4-6-14-26)39(56)48-31(19-11-20-45-41(43)44)37(54)50-34(40(57)51(2)25-35(42)52)23-28-24-46-30-18-10-9-17-29(28)30/h4-10,13-15,17-18,31-34H,3,11-12,16,19-25H2,1-2H3,(H2,42,52)(H,47,53)(H,48,56)(H,49,55)(H,50,54)(H4,43,44,45)/t31-,32-,33?,34?/m0/s1
InChIKey: IRCWGIYPMAYZQR-URRMOVRVSA-N