ID: ALA2312604

Max Phase: Preclinical

Molecular Formula: C38H32N6

Molecular Weight: 572.72

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  c1cncc(-c2nccc3c4ccccc4n(CCCCCCn4c5ccccc5c5ccnc(-c6cccnc6)c54)c23)c1

Standard InChI:  InChI=1S/C38H32N6/c1(7-23-43-33-15-5-3-13-29(33)31-17-21-41-35(37(31)43)27-11-9-19-39-25-27)2-8-24-44-34-16-6-4-14-30(34)32-18-22-42-36(38(32)44)28-12-10-20-40-26-28/h3-6,9-22,25-26H,1-2,7-8,23-24H2

Standard InChI Key:  QKLILTUAWBGWLI-UHFFFAOYSA-N

Associated Targets(Human)

769-P 491 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

SK-OV-3 52876 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

BGC-823 3035 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

KB 17409 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

A-375 9258 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus 284745 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

CT26 928 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

H22 575 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

B16 5829 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: 572.72Molecular Weight (Monoisotopic): 572.2688AlogP: 9.08#Rotatable Bonds: 9
Polar Surface Area: 61.42Molecular Species: NEUTRALHBA: 6HBD: 0
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 4.82CX LogP: 7.12CX LogD: 7.12
Aromatic Rings: 8Heavy Atoms: 44QED Weighted: 0.16Np Likeness Score: -0.32

References

1. Shi B, Cao R, Fan W, Guo L, Ma Q, Chen X, Zhang G, Qiu L, Song H..  (2013)  Design, synthesis and in vitro and in vivo antitumor activities of novel bivalent β-carbolines.,  60  [PMID:23279863] [10.1016/j.ejmech.2012.11.033]

Source