ID: ALA5277635

Max Phase: Preclinical

Molecular Formula: C25H22N8O3

Molecular Weight: 482.50

Associated Items:

Representations

Canonical SMILES:  Nc1nc2[nH]c(-c3[nH]c4ccccc4c3C[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC3=O)nc2c(=O)[nH]1

Standard InChI:  InChI=1S/C25H22N8O3/c26-25-32-21-19(24(36)33-25)30-20(31-21)18-14(13-8-4-5-9-15(13)27-18)11-17-23(35)28-16(22(34)29-17)10-12-6-2-1-3-7-12/h1-9,16-17,27H,10-11H2,(H,28,35)(H,29,34)(H4,26,30,31,32,33,36)/t16-,17-/m0/s1

Standard InChI Key:  UVHUBOWTIRHFFX-IRXDYDNUSA-N

Associated Targets(non-human)

Escherichia coli 133304 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Enterococcus faecalis 29875 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Klebsiella pneumoniae 43867 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bacillus subtilis 32866 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Niallia circulans 23 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Staphylococcus aureus 210822 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Staphylococcus delphini 5 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Pseudomonas aeruginosa 123386 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: 482.50Molecular Weight (Monoisotopic): 482.1815AlogP: 1.15#Rotatable Bonds: 5
Polar Surface Area: 174.44Molecular Species: NEUTRALHBA: 6HBD: 6
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 7#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.41CX Basic pKa: CX LogP: 1.16CX LogD: 1.13
Aromatic Rings: 5Heavy Atoms: 36QED Weighted: 0.22Np Likeness Score: 0.36

References

1. Liu J, Yang Y, Xie X, Li SM..  (2023)  A Streptomyces Cytochrome P450 Enzyme Catalyzes Regiospecific C2-Guaninylation for the Synthesis of Diverse Guanitrypmycin Analogs.,  86  (1.0): [PMID:36599087] [10.1021/acs.jnatprod.2c00787]

Source