ID: ALA5191952

Max Phase: Preclinical

Molecular Formula: C24H27N3O8S

Molecular Weight: 517.56

Representations

Canonical SMILES:  COC(=O)[C@@H](C(C)C)N(Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1C)S(=O)(=O)c1ccc(OC)cc1

Standard InChI:  InChI=1S/C24H27N3O8S/c1-15(2)22(24(28)34-5)26(36(31,32)20-12-10-19(33-4)11-13-20)14-21-16(3)35-23(25-21)17-6-8-18(9-7-17)27(29)30/h6-13,15,22H,14H2,1-5H3/t22-/m1/s1

Standard InChI Key:  CTJQPVMDTRHQFF-JOCHJYFZSA-N

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

Properties

Molecular Weight: 517.56

Molecular Weight (Monoisotopic): 517.1519

AlogP: 3.96

#Rotatable Bonds: 10

Polar Surface Area: 142.08

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.39

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -1.29

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