7-((1-(2,4-dichlorobenzyl)-1H-1,2,3-triazol-4-yl)methoxy)-4-((2,6-dimethylmorpholino)methyl)-2H-chromen-2-one

ID: ALA5275816

Chembl Id: CHEMBL5275816

Max Phase: Preclinical

Molecular Formula: C26H26Cl2N4O4

Molecular Weight: 529.42

Names and Identifiers

Canonical SMILES:  CC1CN(Cc2cc(=O)oc3cc(OCc4cn(Cc5ccc(Cl)cc5Cl)nn4)ccc23)CC(C)O1

Standard InChI:  InChI=1S/C26H26Cl2N4O4/c1-16-10-31(11-17(2)35-16)12-19-7-26(33)36-25-9-22(5-6-23(19)25)34-15-21-14-32(30-29-21)13-18-3-4-20(27)8-24(18)28/h3-9,14,16-17H,10-13,15H2,1-2H3

Standard InChI Key:  DWJFFTWZYDZAEE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275816

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 529.42

Molecular Weight (Monoisotopic): 528.1331

AlogP: 4.93

#Rotatable Bonds: 7

Polar Surface Area: 82.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.62

CX LogP: 4.75

CX LogD: 4.69

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.55

References

1. Sethi A, Sanam S, Alvala M..  (2021)  Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins.,  222  [PMID:34146913] [10.1016/j.ejmech.2021.113561]

Source

Source(1):

• Scientific Literature