2-(4-allyl-5-((4-iodophenylamino)methyl)-4H-1,2,4-triazol-3-ylthio)-N'-(2,4-dihydroxybenzylidene)propanehydrazide

ID: ALA3985669

Chembl Id: CHEMBL3985669

PubChem CID: 135620042

Max Phase: Preclinical

Molecular Formula: C22H23IN6O3S

Molecular Weight: 578.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCn1c(CNc2ccc(I)cc2)nnc1SC(C)C(=O)N/N=C/c1ccc(O)cc1O

Standard InChI:  InChI=1S/C22H23IN6O3S/c1-3-10-29-20(13-24-17-7-5-16(23)6-8-17)26-28-22(29)33-14(2)21(32)27-25-12-15-4-9-18(30)11-19(15)31/h3-9,11-12,14,24,30-31H,1,10,13H2,2H3,(H,27,32)/b25-12+

Standard InChI Key:  GGODNBVYDAHWMX-BRJLIKDPSA-N

Alternative Forms

1. Parent:

   

   ALA3985669

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 578.44

Molecular Weight (Monoisotopic): 578.0597

AlogP: 3.72

#Rotatable Bonds: 10

Polar Surface Area: 124.66

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.63

CX Basic pKa: 2.61

CX LogP: 3.82

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.10

Np Likeness Score: -2.05

References

1. Kondengaden SM, Luo LF, Huang K, Zhu M, Zang L, Bataba E, Wang R, Luo C, Wang B, Li KK, Wang PG..  (2016)  Discovery of novel small molecule inhibitors of lysine methyltransferase G9a and their mechanism in leukemia cell lines.,  122  [PMID:27393948] [10.1016/j.ejmech.2016.06.028]

Source

Source(1):

• Scientific Literature