Details of the Drug

General Information of Drug (ID: DMJ6N1X)

Drug Name

H-Arg-Pro-Lys-Pro-Gln-Gln-Phe-OH

Synonyms

Substance P (1-7); CHEMBL589979; H-Arg-Pro-Lys-Pro-Gln-Gln-Phe-OH; 68060-49-1; 1-7-SubstanceP; Substance P(1-7); SCHEMBL17887920; HY-P1485; BDBM50308381; MFCD00076789; ZINC169311322; NCGC00167124-01; CS-0044424

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

900

Logarithm of the Partition Coefficient (xlogp)

-6.1

Rotatable Bond Count (rotbonds)

27

Hydrogen Bond Donor Count (hbonddonor)

11

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C41H65N13O10
IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
Canonical SMILES: C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI: InChI=1S/C41H65N13O10/c42-19-5-4-12-28(51-37(60)30-13-7-21-53(30)38(61)25(43)11-6-20-48-41(46)47)39(62)54-22-8-14-31(54)36(59)50-27(16-18-33(45)56)34(57)49-26(15-17-32(44)55)35(58)52-29(40(63)64)23-24-9-2-1-3-10-24/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,55)(H2,45,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,63,64)(H4,46,47,48)/t25-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKey: KPHDBQWTCKBKIL-XIJWKTHWSA-N