ID: ALA5191648

Max Phase: Preclinical

Molecular Formula: C32H20Cl2N4O2

Molecular Weight: 563.44

Associated Items:

Representations

Canonical SMILES:  Oc1ccc(Cl)c(-c2c3nc(cc4ccc([nH]4)c(-c4cc(O)ccc4Cl)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1

Standard InChI:  InChI=1S/C32H20Cl2N4O2/c33-25-7-5-21(39)15-23(25)31-27-9-1-17(35-27)13-18-2-10-29(36-18)32(24-16-22(40)6-8-26(24)34)30-12-4-20(38-30)14-19-3-11-28(31)37-19/h1-16,35,38-40H/b17-13-,18-13-,19-14-,20-14-,31-27-,31-28-,32-29-,32-30-

Standard InChI Key:  DTBXEZSVVCJRCO-ALKMYCTKSA-N

Associated Targets(Human)

WiDr 1835 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: 563.44Molecular Weight (Monoisotopic): 562.0963AlogP: 8.71#Rotatable Bonds: 2
Polar Surface Area: 97.82Molecular Species: NEUTRALHBA: 4HBD: 4
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.45CX Basic pKa: 5.03CX LogP: 8.53CX LogD: 8.49
Aromatic Rings: 5Heavy Atoms: 40QED Weighted: 0.17Np Likeness Score: 0.19

References

1. Janas K, Boniewska-Bernacka E, Dyrda G, Słota R..  (2021)  Porphyrin and phthalocyanine photosensitizers designed for targeted photodynamic therapy of colorectal cancer.,  30  [PMID:33341498] [10.1016/j.bmc.2020.115926]

Source