Details of the Drug

General Information of Drug (ID: DMWO4EI)

Drug Name

Des-Arg10-Leu9-Kallidin

Synonyms

71800-37-8; Lys-(des-Arg9, Leu8)-Bradykinin trifluoroacetate salt; Lys-(Des-Arg9,Leu8)-Bradykinin; AC1NSJPW; Lys-[Leu...8...][des-Arg...9...]Bradykinin; des(Arg10, Leu9)-Kallidin; CHEMBL384721; ZINC169731077; CP-0298; [Leu8]des-Arg10-Kallidin (Lys-[Leu8]des-Arg9-Bradykinin); Lys-(des-Arg9, Leu8)-Bradykinin trifluoroacetate salt, &gt

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

998.2

Logarithm of the Partition Coefficient (xlogp)

-4.1

Rotatable Bond Count (rotbonds)

27

Hydrogen Bond Donor Count (hbonddonor)

11

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C47H75N13O11
IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
Canonical SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N
InChI: InChI=1S/C47H75N13O11/c1-28(2)24-33(46(70)71)56-42(66)36-17-10-21-58(36)44(68)34(27-61)57-40(64)32(25-29-12-4-3-5-13-29)54-38(62)26-53-41(65)35-16-9-22-59(35)45(69)37-18-11-23-60(37)43(67)31(15-8-20-52-47(50)51)55-39(63)30(49)14-6-7-19-48/h3-5,12-13,28,30-37,61H,6-11,14-27,48-49H2,1-2H3,(H,53,65)(H,54,62)(H,55,63)(H,56,66)(H,57,64)(H,70,71)(H4,50,51,52)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKey: AGTPZUQKOYEAOH-MDKUUQCZSA-N