Ac-Trp-Ala-Ala-Aib-Leu-Aib-Gln-Aib-Aib-Aib-Gln-Leu-Aib-Gln-Leu ol

ID: ALA96278

Chembl Id: CHEMBL96278

PubChem CID: 16201357

Max Phase: Preclinical

Molecular Formula: C76H125N19O19

Molecular Weight: 1608.95

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C

Standard InChI:  InChI=1S/C76H125N19O19/c1-38(2)32-45(37-96)84-59(103)48(26-29-54(77)98)86-65(109)72(12,13)92-63(107)51(33-39(3)4)85-60(104)49(27-30-55(78)99)87-68(112)74(16,17)94-70(114)76(20,21)95-69(113)75(18,19)91-62(106)50(28-31-56(79)100)88-66(110)73(14,15)93-64(108)52(34-40(5)6)89-67(111)71(10,11)90-58(102)42(8)81-57(101)41(7)82-61(105)53(83-43(9)97)35-44-36-80-47-25-23-22-24-46(44)47/h22-25,36,38-42,45,48-53,80,96H,26-35,37H2,1-21H3,(H2,77,98)(H2,78,99)(H2,79,100)(H,81,101)(H,82,105)(H,83,97)(H,84,103)(H,85,104)(H,86,109)(H,87,112)(H,88,110)(H,89,111)(H,90,102)(H,91,106)(H,92,107)(H,93,108)(H,94,114)(H,95,113)/t41-,42-,45-,48-,49-,50-,51-,52-,53-/m0/s1

Standard InChI Key:  BGPFAQBPULJLBX-KOMBNCDCSA-N

Associated Targets(non-human)

Remotididymella destructiva (27 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 1608.95Molecular Weight (Monoisotopic): 1607.9399AlogP: #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. Nguyen HH, Imhof D, Kronen M, Schlegel B, Härtl A, Gräfe U, Gera L, Reissmann S..  (2002)  Synthesis and biological evaluation of analogues of the peptaibol ampullosporin A.,  45  (13): [PMID:12061880] [10.1021/jm0208018]

Source