ID: ALA4282813

Max Phase: Preclinical

Molecular Formula: C31H32N4O4S

Molecular Weight: 556.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCc1c(S(=O)(=O)c2ccc(C)cc2)nnn1CCn1c(-c2ccccc2)c(-c2ccccc2)oc1=O

Standard InChI:  InChI=1S/C31H32N4O4S/c1-3-4-7-16-27-30(40(37,38)26-19-17-23(2)18-20-26)32-33-35(27)22-21-34-28(24-12-8-5-9-13-24)29(39-31(34)36)25-14-10-6-11-15-25/h5-6,8-15,17-20H,3-4,7,16,21-22H2,1-2H3

Standard InChI Key:  NARNUUSFJIKWSZ-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: 556.69

Molecular Weight (Monoisotopic): 556.2144

AlogP: 5.94

#Rotatable Bonds: 11

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: 6.79

CX LogD: 6.79

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.19

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