ID: ALA2414965

Max Phase: Preclinical

Molecular Formula: C25H26FN7O4

Molecular Weight: 507.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1ccccc1

Standard InChI:  InChI=1S/C25H26FN7O4/c26-21-14-19(33-17-20(37-25(33)36)16-32-9-8-28-29-32)6-7-22(21)30-10-12-31(13-11-30)23(34)15-27-24(35)18-4-2-1-3-5-18/h1-9,14,20H,10-13,15-17H2,(H,27,35)/t20-/m0/s1

Standard InChI Key:  LYLOWDWVPADGFV-FQEVSTJZSA-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: 507.53

Molecular Weight (Monoisotopic): 507.2030

AlogP: 1.52

#Rotatable Bonds: 7

Polar Surface Area: 112.90

Molecular Species: NEUTRAL

HBA: 8

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: 1.50

CX LogD: 1.50

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.52

Np Likeness Score: -1.92

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]

Source

Source(1):

• Scientific Literature