Details of the Drug

General Information of Drug (ID: DMP0627)

Drug Name

(D)Arg-Arg-Pro-Hyp-Gly-Thi-Ser-(D)Tic-Tic-Arg

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): 5

Molecular Weight (mw)

1312.5

Logarithm of the Partition Coefficient (xlogp)

-6.7

Rotatable Bond Count (rotbonds)

30

Hydrogen Bond Donor Count (hbonddonor)

15

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C60H85N19O13S
IUPAC Name: 2-[[2-[2-[(2R)-2-[[2-[[2-[[(2R)-1-[(2R)-1-[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Canonical SMILES: C1C[C@@H](N(C1)C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)C(=O)N2CC(C[C@@H]2C(=O)NCC(=O)NC(CC3=CC=CS3)C(=O)N[C@H](CO)C(=O)N4CC5=CC=CC=C5CC4C(=O)N6CC7=CC=CC=C7CC6C(=O)NC(CCCN=C(N)N)C(=O)O)O
InChI: InChI=1S/C60H85N19O13S/c61-39(15-5-19-68-58(62)63)49(83)73-40(16-6-20-69-59(64)65)53(87)76-22-8-18-44(76)55(89)79-31-37(81)26-46(79)51(85)71-28-48(82)72-42(27-38-14-9-23-93-38)50(84)75-43(32-80)54(88)78-30-36-13-4-2-11-34(36)25-47(78)56(90)77-29-35-12-3-1-10-33(35)24-45(77)52(86)74-41(57(91)92)17-7-21-70-60(66)67/h1-4,9-14,23,37,39-47,80-81H,5-8,15-22,24-32,61H2,(H,71,85)(H,72,82)(H,73,83)(H,74,86)(H,75,84)(H,91,92)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t37?,39-,40-,41?,42?,43-,44-,45?,46-,47?/m1/s1
InChIKey: GFWURPIOGZMEAS-RFHUBXOQSA-N