ID: ALA5197304

Max Phase: Preclinical

Molecular Formula: C58H95N9O11

Molecular Weight: 1094.45

Associated Items:

Representations

Canonical SMILES:  CCCC(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C

Standard InChI:  InChI=1S/C58H95N9O11/c1-17-24-46(68)64(14)50(38(9)10)57(76)63(13)44(32-36(5)6)51(70)60-41(31-35(3)4)54(73)66-29-22-27-42(66)55(74)65(15)49(37(7)8)53(72)61-48(39(11)18-2)52(71)59-34-47(69)62(12)45(33-40-25-20-19-21-26-40)56(75)67-30-23-28-43(67)58(77)78-16/h19-21,25-26,35-39,41-45,48-50H,17-18,22-24,27-34H2,1-16H3,(H,59,71)(H,60,70)(H,61,72)/t39-,41-,42-,43-,44-,45+,48-,49+,50-/m0/s1

Standard InChI Key:  POGQLZLHMNTNMI-QWJXWMLISA-N

Associated Targets(Human)

K562 73714 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

CCRF-CEM 65223 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

U-937 7138 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Escherichia coli 133304 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Pseudomonas aeruginosa 123386 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Staphylococcus aureus 210822 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Salmonella enterica subsp. enterica serovar Gallinarum 105 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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

Properties

Molecular Weight: 1094.45Molecular Weight (Monoisotopic): 1093.7151AlogP: #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. Li T, Xi C, Yu Y, Wang N, Wang X, Iwasaki A, Fang F, Ding L, Li S, Zhang W, Yuan Y, Wang T, Yan X, He S, Cao Z, Naman CB..  (2022)  Targeted Discovery of Amantamide B, an Ion Channel Modulating Nonapeptide from a South China Sea Oscillatoria Cyanobacterium.,  85  (3.0): [PMID:34986303] [10.1021/acs.jnatprod.1c00983]

Source