(R)-2-(N-((2-(3,4-Dimethoxyphenyl)-5-methyloxazol-4-yl)methyl)-4-methylphenylsulfonamido)-3-methylbutanoic acid

ID: ALA5194289

Chembl Id: CHEMBL5194289

PubChem CID: 168288386

Max Phase: Preclinical

Molecular Formula: C25H30N2O7S

Molecular Weight: 502.59

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc(CN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c3ccc(C)cc3)c(C)o2)cc1OC

Standard InChI:  InChI=1S/C25H30N2O7S/c1-15(2)23(25(28)29)27(35(30,31)19-10-7-16(3)8-11-19)14-20-17(4)34-24(26-20)18-9-12-21(32-5)22(13-18)33-6/h7-13,15,23H,14H2,1-6H3,(H,28,29)/t23-/m1/s1

Standard InChI Key:  WWKRYNMBGONJIU-HSZRJFAPSA-N

Alternative Forms

1. Parent:

   

   ALA5194289

   ---

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: 502.59

Molecular Weight (Monoisotopic): 502.1774

AlogP: 4.28

#Rotatable Bonds: 10

Polar Surface Area: 119.17

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.81

CX Basic pKa: 0.53

CX LogP: 4.13

CX LogD: 0.87

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -0.95

References

1. Peng T, He Y, Wang T, Yu J, Ma X, Zhou Z, Sheng Y, Li L, Peng H, Li S, Zou J, Yuan Y, Zhao Y, Shi H, Li F, Liu W, Hu K, Lu X, Lu X, Zhang G, Wang F..  (2022)  Discovery of a Novel Small-Molecule Inhibitor Disrupting TRBP-Dicer Interaction against Hepatocellular Carcinoma via the Modulation of microRNA Biogenesis.,  65  (16.0): [PMID:35695407] [10.1021/acs.jmedchem.2c00189]

Source

Source(1):

• Scientific Literature