ID: ALA450636

Max Phase: Preclinical

Molecular Formula: C27H24O18

Molecular Weight: 636.47

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-23(44-25(40)9-3-13(30)19(35)14(31)4-9)21(37)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23-,27+/m1/s1

Standard InChI Key:  SUAXOYITDJNGFM-BTPAJHBMSA-N

Associated Targets(Human)

TE-671 161 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HCT-8 3484 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

A549 127892 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

KB 17409 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

K562 73714 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HL-60 67320 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HeLa 62764 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 636.47Molecular Weight (Monoisotopic): 636.0963AlogP: -0.28#Rotatable Bonds: 7
Polar Surface Area: 310.66Molecular Species: NEUTRALHBA: 18HBD: 11
#RO5 Violations: 3HBA (Lipinski): 18HBD (Lipinski): 11#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.67CX Basic pKa: CX LogP: 1.82CX LogD: 1.59
Aromatic Rings: 3Heavy Atoms: 45QED Weighted: 0.09Np Likeness Score: 1.10

References

1. Kashiwada Y, Nonaka G, Nishioka I, Chang JJ, Lee KH..  (1992)  Antitumor agents, 129. Tannins and related compounds as selective cytotoxic agents.,  55  (8): [PMID:1431932] [10.1021/np50086a002]
2. Al Zahrani NA, El-Shishtawy RM, Asiri AM..  (2020)  Recent developments of gallic acid derivatives and their hybrids in medicinal chemistry: A review.,  204  [PMID:32731188] [10.1016/j.ejmech.2020.112609]

Source