Details of the Drug

General Information of Drug (ID: DMLSJKM)

Drug Name

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

1290.5

Logarithm of the Partition Coefficient (xlogp)

-6.9

Rotatable Bond Count (rotbonds)

30

Hydrogen Bond Donor Count (hbonddonor)

15

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C58H87N19O13S
IUPAC Name: 2-[[1-[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-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)N6C7CCCC7CC6C(=O)NC(CCCN=C(N)N)C(=O)O)O
InChI: InChI=1S/C58H87N19O13S/c59-36(13-4-18-66-56(60)61)47(81)71-37(14-5-19-67-57(62)63)51(85)74-21-7-17-42(74)53(87)76-29-34(79)25-43(76)49(83)69-27-46(80)70-39(26-35-12-8-22-91-35)48(82)73-40(30-78)52(86)75-28-33-10-2-1-9-31(33)23-45(75)54(88)77-41-16-3-11-32(41)24-44(77)50(84)72-38(55(89)90)15-6-20-68-58(64)65/h1-2,8-10,12,22,32,34,36-45,78-79H,3-7,11,13-21,23-30,59H2,(H,69,83)(H,70,80)(H,71,81)(H,72,84)(H,73,82)(H,89,90)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t32?,34?,36-,37-,38?,39?,40-,41?,42-,43-,44?,45?/m1/s1
InChIKey: TZXGWOFUQYJXKR-OSXXQWSASA-N