Details of the Drug

General Information of Drug (ID: DMEL4UN)

Drug Name

Y-c[D-Pen-(2R,3R)-2-Me-(2')Nal-GSFC]KR-NH2

Synonyms

CHEMBL412218; BDBM50064828

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): 4

Molecular Weight (mw)

1199.5

Logarithm of the Partition Coefficient (xlogp)

0.6

Rotatable Bond Count (rotbonds)

22

Hydrogen Bond Donor Count (hbonddonor)

15

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C57H78N14O11S2
IUPAC Name: (4S,7R,10S,16R,19S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(hydroxymethyl)-20,20-dimethyl-16-[(1S)-1-naphthalen-2-ylethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Canonical SMILES: C[C@H]([C@@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CSSC([C@H](C(=O)N1)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)CC3=CC=CC=C3)CO)C4=CC5=CC=CC=C5C=C4
InChI: InChI=1S/C57H78N14O11S2/c1-32(36-21-20-35-14-7-8-15-37(35)28-36)46-54(81)64-29-45(74)65-43(30-72)52(79)68-42(27-33-12-5-4-6-13-33)51(78)69-44(53(80)67-41(16-9-10-24-58)50(77)66-40(48(60)75)17-11-25-63-56(61)62)31-83-84-57(2,3)47(55(82)70-46)71-49(76)39(59)26-34-18-22-38(73)23-19-34/h4-8,12-15,18-23,28,32,39-44,46-47,72-73H,9-11,16-17,24-27,29-31,58-59H2,1-3H3,(H2,60,75)(H,64,81)(H,65,74)(H,66,77)(H,67,80)(H,68,79)(H,69,78)(H,70,82)(H,71,76)(H4,61,62,63)/t32-,39-,40-,41-,42+,43-,44+,46+,47-/m0/s1
InChIKey: HWTDVIKHJPOWJP-YOGAMANKSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Proto-oncogene c-Src (SRC)	DTT	SRC	6.45E-01	-0.08	-0.58
Proto-oncogene c-Src (SRC)	DTT	SRC	2.08E-03	-0.52	-1.62

Molecular Expression Atlas (MEA)

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References

1	Discovery of a novel series of potent and selective substrate-based inhibitors of p60c-src protein tyrosine kinase: conformational and topographica... J Med Chem. 1998 Jun 18;41(13):2252-60.