ID: ALA4090981

Max Phase: Preclinical

Molecular Formula: C25H35N3O2

Molecular Weight: 409.57

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/NC(=O)c3ccncc3)CC[C@@H]12

Standard InChI:  InChI=1S/C25H35N3O2/c1-24-11-7-18(29)15-17(24)3-4-19-20-5-6-22(25(20,2)12-8-21(19)24)27-28-23(30)16-9-13-26-14-10-16/h9-10,13-14,17-21,29H,3-8,11-12,15H2,1-2H3,(H,28,30)/b27-22+/t17-,18+,19-,20-,21-,24-,25-/m0/s1

Standard InChI Key:  AUKSBJWTRCVBGS-BLPMWVLKSA-N

Associated Targets(non-human)

Mycobacterium tuberculosis 203094 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycobacterium tuberculosis variant bovis 1746 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycobacterium kansasii 6484 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycobacterium avium 4587 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycobacterium intracellulare 1532 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycolicibacterium fortuitum 1335 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycolicibacterium smegmatis 8003 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycolicibacterium phlei 631 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

Properties

Molecular Weight: 409.57Molecular Weight (Monoisotopic): 409.2729AlogP: 4.57#Rotatable Bonds: 2
Polar Surface Area: 74.58Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.88CX Basic pKa: 3.04CX LogP: 3.83CX LogD: 3.83
Aromatic Rings: 1Heavy Atoms: 30QED Weighted: 0.70Np Likeness Score: 0.95

References

1. Hu YQ, Zhang S, Zhao F, Gao C, Feng LS, Lv ZS, Xu Z, Wu X..  (2017)  Isoniazid derivatives and their anti-tubercular activity.,  133  [PMID:28390957] [10.1016/j.ejmech.2017.04.002]

Source