ID: ALA5281981

Max Phase: Preclinical

Molecular Formula: C23H18N6O2

Molecular Weight: 410.44

Associated Items:

Representations

Canonical SMILES:  Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2c1COC2

Standard InChI:  InChI=1S/C23H18N6O2/c1-14-8-16(4-3-7-24)9-15(2)21(14)31-22-19-12-30-13-20(19)28-23(29-22)27-18-6-5-17(10-25)26-11-18/h3-6,8-9,11H,12-13H2,1-2H3,(H,27,28,29)/b4-3+

Standard InChI Key:  SGAZRDDFBPBOQD-ONEGZZNKSA-N

Associated Targets(Human)

MT4 (17854 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Human immunodeficiency virus 1 (70413 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
pol Human immunodeficiency virus type 1 reverse transcriptase (18245 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: 410.44Molecular Weight (Monoisotopic): 410.1491AlogP: 4.46#Rotatable Bonds: 5
Polar Surface Area: 116.74Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.31CX Basic pKa: 1.25CX LogP: 4.41CX LogD: 4.41
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.61Np Likeness Score: -0.79

References

1. Sun Y, Zhou Z, Feng D, Jing L, Zhao F, Wang Z, Zhang T, Lin H, Song H, De Clercq E, Pannecouque C, Zhan P, Liu X, Kang D..  (2022)  Lead Optimization and Avoidance of Metabolic-perturbing Motif Developing Novel Diarylpyrimidines as Potent HIV-1 NNRTIs.,  65  (23.0): [PMID:36411036] [10.1021/acs.jmedchem.2c00576]

Source