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]

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]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

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