ID: ALA2180244

Max Phase: Preclinical

Molecular Formula: C21H23BrN6O

Molecular Weight: 455.36

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  N[C@H]1CC[C@H](Nc2c(C(=O)NCc3ccccn3)nc(Br)c3cccnc23)CC1

Standard InChI:  InChI=1S/C21H23BrN6O/c22-20-16-5-3-11-25-17(16)18(27-14-8-6-13(23)7-9-14)19(28-20)21(29)26-12-15-4-1-2-10-24-15/h1-5,10-11,13-14,27H,6-9,12,23H2,(H,26,29)/t13-,14-

Standard InChI Key:  VZXIWXPLEIVOLO-HDJSIYSDSA-N

Associated Targets(Human)

HEY 175 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

SK-BR-3 5175 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MCF7 126967 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HCT-116 91556 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MDA-MB-435 38290 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: 455.36Molecular Weight (Monoisotopic): 454.1117AlogP: 3.40#Rotatable Bonds: 5
Polar Surface Area: 105.82Molecular Species: BASEHBA: 6HBD: 3
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.46CX Basic pKa: 10.44CX LogP: 2.36CX LogD: -0.38
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.51Np Likeness Score: -1.37

References

1. Zeng LF, Wang Y, Kazemi R, Xu S, Xu ZL, Sanchez TW, Yang LM, Debnath B, Odde S, Xie H, Zheng YT, Ding J, Neamati N, Long YQ..  (2012)  Repositioning HIV-1 integrase inhibitors for cancer therapeutics: 1,6-naphthyridine-7-carboxamide as a promising scaffold with drug-like properties.,  55  (22): [PMID:23098137] [10.1021/jm300667v]

Source