SID56322476

ID: ALA1592124

Chembl Id: CHEMBL1592124

Cas Number: 1001571-08-9

PubChem CID: 7404291

Max Phase: Preclinical

Molecular Formula: C19H20N2O5S

Molecular Weight: 388.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1

Standard InChI:  InChI=1S/C19H20N2O5S/c1-27-16-5-2-14(3-6-16)13-26-19(22)17-12-15(21(23)24)4-7-18(17)20-8-10-25-11-9-20/h2-7,12H,8-11,13H2,1H3

Standard InChI Key:  VPXGOSNPXCNGAI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1592124

   (4-Methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate

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: 388.45

Molecular Weight (Monoisotopic): 388.1093

AlogP: 3.51

#Rotatable Bonds: 6

Polar Surface Area: 81.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.32

Np Likeness Score: -1.69

References

1. PubChem BioAssay data set, 

2. Zhu H, Li W, Shuai W, Liu Y, Yang L, Tan Y, Zheng T, Yao H, Xu J, Zhu Z, Yang DH, Chen ZS, Xu S..  (2021)  Discovery of novel N-benzylbenzamide derivatives as tubulin polymerization inhibitors with potent antitumor activities.,  216  [PMID:33676300] [10.1016/j.ejmech.2021.113316]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays