ID: ALA4293445

Max Phase: Preclinical

Molecular Formula: C33H28N4O4S

Molecular Weight: 576.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2c(S(=O)(=O)c3ccc(C)cc3)nnn2CCn2c(-c3ccccc3)c(-c3ccccc3)oc2=O)cc1

Standard InChI:  InChI=1S/C33H28N4O4S/c1-23-13-17-26(18-14-23)30-32(42(39,40)28-19-15-24(2)16-20-28)34-35-37(30)22-21-36-29(25-9-5-3-6-10-25)31(41-33(36)38)27-11-7-4-8-12-27/h3-20H,21-22H2,1-2H3

Standard InChI Key:  GUAQTOABPJKXML-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: 576.68

Molecular Weight (Monoisotopic): 576.1831

AlogP: 6.18

#Rotatable Bonds: 8

Polar Surface Area: 99.99

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.81

CX LogD: 6.81

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -1.03

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