ID: ALA5219382

Max Phase: Preclinical

Molecular Formula: C24H24N4O8S

Molecular Weight: 528.54

Representations

Canonical SMILES:  COC(=O)C1CC2CSCN2C12C(=O)Nc1ccc(NCc3ccc([N+](=O)[O-])cc3OCC(=O)O)cc12

Standard InChI:  InChI=1S/C24H24N4O8S/c1-35-22(31)18-7-16-11-37-12-27(16)24(18)17-6-14(3-5-19(17)26-23(24)32)25-9-13-2-4-15(28(33)34)8-20(13)36-10-21(29)30/h2-6,8,16,18,25H,7,9-12H2,1H3,(H,26,32)(H,29,30)

Standard InChI Key:  JPJKFRDTRPWLGR-UHFFFAOYSA-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: 528.54

Molecular Weight (Monoisotopic): 528.1315

AlogP: 2.39

#Rotatable Bonds: 8

Polar Surface Area: 160.34

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.82

CX Basic pKa: 4.89

CX LogP: -0.15

CX LogD: -1.61

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -0.84

References

1. Lenci E, Baldini L, Trabocchi A..  (2021)  Diversity-oriented synthesis as a tool to expand the chemical space of DNA-encoded libraries.,  41  [PMID:34030087] [10.1016/j.bmc.2021.116218]

Source

Source(1):

• Scientific Literature