ID: ALA4532585

Max Phase: Preclinical

Molecular Formula: C24H24F4N6O2

Molecular Weight: 504.49

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CC1Cc2c([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)ncn2-c2ccc(C(F)(F)F)cc21

Standard InChI:  InChI=1S/C24H24F4N6O2/c1-12-8-18-21(30-11-33(18)17-5-4-15(9-16(12)17)24(26,27)28)14(3)31-22-29-7-6-20(32-22)34-19(13(2)25)10-36-23(34)35/h4-7,9,11-14,19H,8,10H2,1-3H3,(H,29,31,32)/t12?,13-,14-,19+/m0/s1

Standard InChI Key:  ZDQUQXHQCDYOOS-ZBJYODSESA-N

Associated Targets(Human)

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 504.49Molecular Weight (Monoisotopic): 504.1897AlogP: 5.20#Rotatable Bonds: 5
Polar Surface Area: 85.17Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.38CX Basic pKa: 5.74CX LogP: 4.65CX LogD: 4.64
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.48Np Likeness Score: -0.77

References

1. Cao H, Zhu G, Sun L, Chen G, Ma X, Luo X, Zhu J..  (2019)  Discovery of new small molecule inhibitors targeting isocitrate dehydrogenase 1 (IDH1) with blood-brain barrier penetration.,  183  [PMID:31561044] [10.1016/j.ejmech.2019.111694]

Source