Details of the Drug

General Information of Drug (ID: DME13RQ)

Drug Name

hK2p01 derivative KLK2 inhibitor

Synonyms

CHEMBL2171880; hK2p01 derivative KLK2 inhibitor; GTPL8672; BDBM50396163; 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1191.4

Logarithm of the Partition Coefficient (xlogp)

-1.1

Rotatable Bond Count (rotbonds)

34

Hydrogen Bond Donor Count (hbonddonor)

16

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C59H82N16O11
IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid
Canonical SMILES: C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)O)N
InChI: InChI=1S/C59H82N16O11/c1-32(2)49(75-54(82)43(22-13-14-24-60)71-56(84)45(26-36-16-7-6-8-17-36)72-53(81)44(70-50(78)33(3)61)23-15-25-64-59(62)63)58(86)74-47(28-38-30-66-42-21-12-10-19-40(38)42)57(85)73-46(27-37-29-65-41-20-11-9-18-39(37)41)55(83)69-35(5)52(80)68-34(4)51(79)67-31-48(76)77/h6-12,16-21,29-30,32-35,43-47,49,65-66H,13-15,22-28,31,60-61H2,1-5H3,(H,67,79)(H,68,80)(H,69,83)(H,70,78)(H,71,84)(H,72,81)(H,73,85)(H,74,86)(H,75,82)(H,76,77)(H4,62,63,64)/t33-,34-,35-,43-,44-,45-,46-,47-,49-/m0/s1
InChIKey: BVRWWHKWGPOKPN-NXOPMQQOSA-N