ID: ALA2414966

Max Phase: Preclinical

Molecular Formula: C26H28FN7O4

Molecular Weight: 521.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)c5ccccc5)CC4)c(F)c3)C(=O)O2)nn1

Standard InChI:  InChI=1S/C26H28FN7O4/c1-18-15-33(30-29-18)16-21-17-34(26(37)38-21)20-7-8-23(22(27)13-20)31-9-11-32(12-10-31)24(35)14-28-25(36)19-5-3-2-4-6-19/h2-8,13,15,21H,9-12,14,16-17H2,1H3,(H,28,36)/t21-/m0/s1

Standard InChI Key:  QQZDBORMGXTVQE-NRFANRHFSA-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: 521.55

Molecular Weight (Monoisotopic): 521.2187

AlogP: 1.83

#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: 0.67

CX LogP: 1.64

CX LogD: 1.64

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.50

Np Likeness Score: -1.87

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