Details of the Drug

General Information of Drug (ID: DMAC65P)

Drug Name

Y-c[D-Pen-(2')Nal-GSFC]KR-NH2

Synonyms

CHEMBL405681; BDBM50064832

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)

1064.3

Logarithm of the Partition Coefficient (xlogp)

-0.5

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

13

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C49H69N13O10S2
IUPAC Name: (4S,7R,10S,16S,19S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-20,20-dimethyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Canonical SMILES: CC(=O)N[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CSSC1(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)CC2=CC=CC=C2)CO)CC3=CC4=CC=CC=C4C=C3
InChI: InChI=1S/C49H69N13O10S2/c1-28(64)56-40-47(72)61-35(24-30-18-19-31-14-7-8-15-32(31)22-30)42(67)55-25-39(65)57-37(26-63)45(70)60-36(23-29-12-5-4-6-13-29)44(69)62-38(27-73-74-49(40,2)3)46(71)59-34(16-9-10-20-50)43(68)58-33(41(51)66)17-11-21-54-48(52)53/h4-8,12-15,18-19,22,33-38,40,63H,9-11,16-17,20-21,23-27,50H2,1-3H3,(H2,51,66)(H,55,67)(H,56,64)(H,57,65)(H,58,68)(H,59,71)(H,60,70)(H,61,72)(H,62,69)(H4,52,53,54)/t33-,34-,35-,36+,37-,38+,40-/m0/s1
InChIKey: RLMDVJMHWZVFEI-BQQBDQLKSA-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.