ID: ALA4291100

Max Phase: Preclinical

Molecular Formula: C30H24N4O4S2

Molecular Weight: 568.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)c2nnn(CCn3c(-c4ccccc4)c(-c4ccccc4)oc3=O)c2-c2cccs2)cc1

Standard InChI:  InChI=1S/C30H24N4O4S2/c1-21-14-16-24(17-15-21)40(36,37)29-27(25-13-8-20-39-25)34(32-31-29)19-18-33-26(22-9-4-2-5-10-22)28(38-30(33)35)23-11-6-3-7-12-23/h2-17,20H,18-19H2,1H3

Standard InChI Key:  ADYWRHZWNLMLJR-UHFFFAOYSA-N

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

Properties

Molecular Weight: 568.68

Molecular Weight (Monoisotopic): 568.1239

AlogP: 5.94

#Rotatable Bonds: 8

Polar Surface Area: 99.99

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.07

CX LogD: 6.07

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.40

References

1. Ramírez-Villalva A, González-Calderón D, Rojas-García RI, González-Romero C, Tamaríz-Mascarúa J, Morales-Rodríguez M, Zavala-Segovia N, Fuentes-Benítes A..  (2017)  Synthesis and antifungal activity of novel oxazolidin-2-one-linked 1,2,3-triazole derivatives.,  8  (12): [PMID:30108741] [10.1039/C7MD00442G]

Source

Source(1):

• Scientific Literature