(S)-N-(4-(3-(1H-1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl)thiazol-2-yl)-2-amino-3-phenylpropanamide

ID: ALA1269603

PubChem CID: 44243359

Max Phase: Preclinical

Molecular Formula: C30H28N6O5S

Molecular Weight: 584.66

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)Cc4ccccc4)n3)cc2-n2cncn2)cc(OC)c1OC

Standard InChI:  InChI=1S/C30H28N6O5S/c1-39-25-13-20(14-26(40-2)28(25)41-3)27(37)21-10-9-19(12-24(21)36-17-32-16-33-36)23-15-42-30(34-23)35-29(38)22(31)11-18-7-5-4-6-8-18/h4-10,12-17,22H,11,31H2,1-3H3,(H,34,35,38)/t22-/m0/s1

Standard InChI Key:  JINXSFFPYLSRPB-QFIPXVFZSA-N

Molfile:  

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M  END

Associated Targets(Human)

HL-60 (67320 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CX-1 (79 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 584.66Molecular Weight (Monoisotopic): 584.1842AlogP: 4.16#Rotatable Bonds: 11
Polar Surface Area: 143.48Molecular Species: BASEHBA: 11HBD: 2
#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.00CX Basic pKa: 8.71CX LogP: 3.48CX LogD: 3.38
Aromatic Rings: 5Heavy Atoms: 42QED Weighted: 0.22Np Likeness Score: -1.11

References

1. Lee J, Bae S, Lee SH, Choi H, Kim YH, Kim SJ, Park GT, Moon SK, Kim DH, Lee S, Ahn SK, Choi NS, Lee KJ..  (2010)  Discovery of a potent tubulin polymerization inhibitor: synthesis and evaluation of water-soluble prodrugs of benzophenone analog.,  20  (21): [PMID:20850313] [10.1016/j.bmcl.2010.05.060]

Source