ID: ALA4294509

Max Phase: Preclinical

Molecular Formula: C32H25N5O6S

Molecular Weight: 607.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)c2nnn(CCn3c(-c4ccccc4)c(-c4ccccc4)oc3=O)c2-c2cccc([N+](=O)[O-])c2)cc1

Standard InChI:  InChI=1S/C32H25N5O6S/c1-22-15-17-27(18-16-22)44(41,42)31-29(25-13-8-14-26(21-25)37(39)40)36(34-33-31)20-19-35-28(23-9-4-2-5-10-23)30(43-32(35)38)24-11-6-3-7-12-24/h2-18,21H,19-20H2,1H3

Standard InChI Key:  TXNMXLLWSBFZPA-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: 607.65

Molecular Weight (Monoisotopic): 607.1526

AlogP: 5.78

#Rotatable Bonds: 9

Polar Surface Area: 143.13

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.24

CX LogD: 6.24

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: -1.30

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