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

ID: ALA5202501

Chembl Id: CHEMBL5202501

PubChem CID: 168293719

Max Phase: Preclinical

Molecular Formula: C25H30N2O8S

Molecular Weight: 518.59

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)[C@@H](C(=O)O)C(C)C)cc1

Standard InChI:  InChI=1S/C25H30N2O8S/c1-15(2)23(25(28)29)27(36(30,31)19-10-8-18(32-4)9-11-19)14-20-16(3)35-24(26-20)17-7-12-21(33-5)22(13-17)34-6/h7-13,15,23H,14H2,1-6H3,(H,28,29)/t23-/m1/s1

Standard InChI Key:  LISGMYOALBWRLR-HSZRJFAPSA-N

Alternative Forms

1. Parent:

   

   ALA5202501

   ---

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: 518.59

Molecular Weight (Monoisotopic): 518.1723

AlogP: 3.98

#Rotatable Bonds: 11

Polar Surface Area: 128.40

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.56

CX Basic pKa: 0.53

CX LogP: 3.46

CX LogD: 0.10

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -0.87

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