methyl 2-(2-{[6-(hydroxymethyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}acetamido)benzoate

ID: ALA5281980

Chembl Id: CHEMBL5281980

Max Phase: Preclinical

Molecular Formula: C18H17N3O4S

Molecular Weight: 371.42

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccccc1NC(=O)CSc1nc2ccc(CO)cc2[nH]1

Standard InChI:  InChI=1S/C18H17N3O4S/c1-25-17(24)12-4-2-3-5-13(12)19-16(23)10-26-18-20-14-7-6-11(9-22)8-15(14)21-18/h2-8,22H,9-10H2,1H3,(H,19,23)(H,20,21)

Standard InChI Key:  XBUQBDZOTQNSCJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281980

   ---

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: 371.42

Molecular Weight (Monoisotopic): 371.0940

AlogP: 2.57

#Rotatable Bonds: 6

Polar Surface Area: 104.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.28

CX Basic pKa: 4.16

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: -1.57

References

1. Fu S, Zheng Q, Zhang D, Lin C, Ouyang L, Zhang J, Chen L..  (2022)  Medicinal chemistry strategies targeting PRMT5 for cancer therapy.,  244  [PMID:36274274] [10.1016/j.ejmech.2022.114842]

Source

Source(1):

• Scientific Literature