Details of the Drug

General Information of Drug (ID: DMCAZPR)

Drug Name

FR-113680

Synonyms

FR 113680; 126088-92-4; Ac-Thr-trp(cho)-phe-N-mebzl; AC1L2Y4S; DTXSID70155076; fr113680; N(alpha)-(N(alpha)-(N(alpha)-Acetylthreonyl)-N(1)-formyltryptophyl)-N-methyl-N-(phenylmethyl)phenylalaninamide; L-Phenylalaninamide, N-acetyl-L-threonyl-1-formyl-D-tryptophyl-N-methyl-N-(phenylmethyl)-

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

625.7

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C35H39N5O6
IUPAC Name: (2S,3R)-2-acetamido-N-[(2R)-2-amino-3-(1-formylindol-3-yl)propanoyl]-N-[(2S)-2-[benzyl(methyl)amino]-3-phenylpropanoyl]-3-hydroxybutanamide
Canonical SMILES: C[C@H]([C@@H](C(=O)N(C(=O)[C@@H](CC1=CN(C2=CC=CC=C21)C=O)N)C(=O)[C@H](CC3=CC=CC=C3)N(C)CC4=CC=CC=C4)NC(=O)C)O
InChI: InChI=1S/C35H39N5O6/c1-23(42)32(37-24(2)43)35(46)40(33(44)29(36)19-27-21-39(22-41)30-17-11-10-16-28(27)30)34(45)31(18-25-12-6-4-7-13-25)38(3)20-26-14-8-5-9-15-26/h4-17,21-23,29,31-32,42H,18-20,36H2,1-3H3,(H,37,43)/t23-,29-,31+,32+/m1/s1
InChIKey: GUMFSDXELXANKA-KGLGFYCJSA-N

Cross-matching ID

PubChem CID: 130848
CAS Number: 126088-92-4
TTD ID: D0T6MU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Substance-P receptor (TACR1)	TTZPO1L	NK1R_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Asthma

ICD Disease Classification

CA23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Substance-P receptor (TACR1)	DTT	TACR1	7.40E-01	0.02	0.07
Substance-P receptor (TACR1)	DTT	TACR1	8.57E-01	-0.02	-0.18

Molecular Expression Atlas (MEA)

MEA Detail

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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 800001352)
2	FR 113680: a novel tripeptide substance P antagonist with NK1 receptor selectivity. Br J Pharmacol. 1992 May;106(1):123-6.