ID: ALA2414971

Max Phase: Preclinical

Molecular Formula: C23H24FN7O4S

Molecular Weight: 513.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1cccs1

Standard InChI:  InChI=1S/C23H24FN7O4S/c24-18-12-16(31-15-17(35-23(31)34)14-30-6-5-26-27-30)3-4-19(18)28-7-9-29(10-8-28)21(32)13-25-22(33)20-2-1-11-36-20/h1-6,11-12,17H,7-10,13-15H2,(H,25,33)/t17-/m0/s1

Standard InChI Key:  VGMJOLBOXHJWQK-KRWDZBQOSA-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: 513.56

Molecular Weight (Monoisotopic): 513.1595

AlogP: 1.58

#Rotatable Bonds: 7

Polar Surface Area: 112.90

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.78

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.51

Np Likeness Score: -2.35

References

1. Phillips OA, Udo EE, Abdel-Hamid ME, Varghese R..  (2013)  Synthesis and antibacterial activities of N-substituted-glycinyl 1H-1,2,3-triazolyl oxazolidinones.,  66  [PMID:23811087] [10.1016/j.ejmech.2013.05.041]

2. Fernandes GFS, Scarim CB, Kim SH, Wu J, Castagnolo D..  (2023)  Oxazolidinones as versatile scaffolds in medicinal chemistry.,  14  (5): [PMID:37252095] [10.1039/d2md00415a]

Source

Source(1):

• Scientific Literature