Details of the Drug

General Information of Drug (ID: DMWE42T)

Drug Name

(D)Arg-Arg-Pro-Hyp-Gly-Phe-Ser-(d)Phe-Phe-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)

1282.5

Logarithm of the Partition Coefficient (xlogp)

-5.9

Rotatable Bond Count (rotbonds)

36

Hydrogen Bond Donor Count (hbonddonor)

17

Hydrogen Bond Acceptor Count (hbondacc)

17

Chemical Identifiers

Formula: C60H87N19O13
IUPAC Name: 2-[[2-[[2-[[2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]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)N[C@H](CC3=CC=CC=C3)C(=O)NC(CO)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O)O
InChI: InChI=1S/C60H87N19O13/c61-39(20-10-24-68-58(62)63)49(83)73-40(21-11-25-69-59(64)65)55(89)78-27-13-23-46(78)56(90)79-33-38(81)31-47(79)54(88)71-32-48(82)72-42(28-35-14-4-1-5-15-35)50(84)77-45(34-80)53(87)76-44(30-37-18-8-3-9-19-37)52(86)75-43(29-36-16-6-2-7-17-36)51(85)74-41(57(91)92)22-12-26-70-60(66)67/h1-9,14-19,38-47,80-81H,10-13,20-34,61H2,(H,71,88)(H,72,82)(H,73,83)(H,74,85)(H,75,86)(H,76,87)(H,77,84)(H,91,92)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t38?,39-,40-,41?,42+,43?,44?,45?,46-,47-/m0/s1
InChIKey: RBIXVHPHNGXTCI-QWTWDILDSA-N