Details of the Drug

General Information of Drug (ID: DME01HT)

Drug Name

Fluciclatide F-18

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1815

Logarithm of the Partition Coefficient (xlogp)

-6.2

Rotatable Bond Count (rotbonds)

56

Hydrogen Bond Donor Count (hbonddonor)

17

Hydrogen Bond Acceptor Count (hbondacc)

33

Chemical Identifiers

Formula: C75H115FN18O27S3
IUPAC Name: 2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(Z)-(4-(18F)fluoranylphenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
Canonical SMILES: C1[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSS1)C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N2)CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CO/N=C\\C3=CC=C(C=C3)[18F])C(=O)NCCOCCOCCOCCNC(=O)COCC(=O)N)CC4=CC=CC=C4)CC(=O)O)CCCN=C(N)N
InChI: InChI=1S/C75H115FN18O27S3/c76-52-13-11-51(12-14-52)39-87-121-45-65(100)83-19-23-113-27-31-117-34-36-118-35-33-116-30-26-112-22-18-82-64(99)44-120-43-62(97)80-15-5-4-9-54-70(106)93-58-47-123-124-48-59(94-72(108)56(38-67(102)103)89-61(96)40-86-68(104)53(90-73(58)109)10-6-16-85-75(78)79)74(110)91-55(37-50-7-2-1-3-8-50)71(107)92-57(46-122-49-66(101)88-54)69(105)84-20-24-114-28-32-115-29-25-111-21-17-81-63(98)42-119-41-60(77)95/h1-3,7-8,11-14,39,53-59H,4-6,9-10,15-38,40-49H2,(H2,77,95)(H,80,97)(H,81,98)(H,82,99)(H,83,100)(H,84,105)(H,86,104)(H,88,101)(H,89,96)(H,90,109)(H,91,110)(H,92,107)(H,93,106)(H,94,108)(H,102,103)(H4,78,79,85)/b87-39-/t53-,54-,55-,56-,57-,58-,59-/m0/s1/i76-1
InChIKey: VXFFXZSNVKXXIB-SOFHUQNMSA-N

Cross-matching ID

PubChem CID: 139033064
TTD ID: D0X4IH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Integrin alpha-V/beta-3 (ITGAV/B3)	TT69TQN	ITAV_HUMAN-ITB3_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Integrin alpha-V/beta-3 (ITGAV/B3)	DTT	ITGAV-ITGB3	8.19E-02	-0.16	-0.46

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800032798)
2	Use of a novel Arg-Gly-Asp radioligand, 18F-AH111585, to determine changes in tumor vascularity after antitumor therapy.J Nucl Med.2009 Jan;50(1):116-22.