Details of the Drug

General Information of Drug (ID: DMGUTPN)

Drug Name

ABT-414

Indication

Disease Entry	ICD 11	Status	REF
Glioblastoma multiforme	2A00.0	Phase 2	[1]
Recurrent glioblastoma	2A00.00	Phase 2	[2]
Brain cancer	2A00	Phase 1	[2]
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Drug Type

Antibody

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

1046.3

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

31

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C52H83N7O13S
IUPAC Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
Canonical SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN3C(=O)CC(C3=O)SC[C@@H](C(=O)O)N
InChI: InChI=1S/C52H83N7O13S/c1-12-32(6)45(38(71-10)27-41(61)58-25-19-22-37(58)46(72-11)33(7)47(63)54-36(52(69)70)26-34-20-15-13-16-21-34)57(9)50(66)43(30(2)3)55-48(64)44(31(4)5)56(8)40(60)23-17-14-18-24-59-42(62)28-39(49(59)65)73-29-35(53)51(67)68/h13,15-16,20-21,30-33,35-39,43-46H,12,14,17-19,22-29,53H2,1-11H3,(H,54,63)(H,55,64)(H,67,68)(H,69,70)/t32-,33+,35-,36-,37-,38+,39?,43-,44-,45-,46+/m0/s1
InChIKey: BXTJCSYMGFJEID-XMTADJHZSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Epidermal growth factor receptor (EGFR)	TTGKNB4	EGFR_HUMAN	Not Available	[3]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Glioblastoma multiforme

ICD Disease Classification

2A00.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Epidermal growth factor receptor (EGFR)	DTT	EGFR	5.84E-05	0.32	0.55

Molecular Expression Atlas (MEA)

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7970).
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	Marine-Sourced Anti-Cancer and Cancer Pain Control Agents in Clinical and Late Preclinical Development. Mar Drugs. 2014 January; 12(1): 255-278.