betaAla-KPRP YTPRP TSHPR PIRV

ID: ALA438366

Chembl Id: CHEMBL438366

PubChem CID: 44402607

Max Phase: Preclinical

Molecular Formula: C101H166N34O22

Molecular Weight: 2208.66

Molecule Type: Protein

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)C(C)C

Standard InChI:  InChI=1S/C101H166N34O22/c1-9-56(6)78(90(150)118-62(23-12-38-113-98(104)105)81(141)125-69(51-136)54(2)3)128-88(148)75-31-19-44-132(75)94(154)65(25-14-40-115-100(108)109)121-85(145)72-28-18-46-134(72)96(156)68(49-60-50-112-53-117-60)124-83(143)70(52-137)126-91(151)79(58(8)138)129-89(149)76-32-20-45-133(76)95(155)66(26-15-41-116-101(110)111)122-86(146)74-30-21-47-135(74)97(157)77(55(4)5)127-82(142)67(48-59-33-35-61(139)36-34-59)123-87(147)73-29-17-43-131(73)93(153)64(24-13-39-114-99(106)107)120-84(144)71-27-16-42-130(71)92(152)63(22-10-11-37-102)119-80(140)57(7)103/h33-36,50-51,53-58,62-79,137-139H,9-32,37-49,52,102-103H2,1-8H3,(H,112,117)(H,118,150)(H,119,140)(H,120,144)(H,121,145)(H,122,146)(H,123,147)(H,124,143)(H,125,141)(H,126,151)(H,127,142)(H,128,148)(H,129,149)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H4,110,111,116)/t56-,57+,58+,62-,63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-/m0/s1

Standard InChI Key:  KHYNYHFQLODCKA-MJQRCTIRSA-N

Associated Targets(Human)

Cell line (371 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 2208.66Molecular Weight (Monoisotopic): 2207.2916AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. de Visser PC, van Hooft PA, de Vries AM, de Jong A, van der Marel GA, Overkleeft HS, Noort D..  (2005)  Biological evaluation of Tyr6 and Ser7 modified drosocin analogues.,  15  (11): [PMID:15911277] [10.1016/j.bmcl.2005.03.074]

Source