ID: ALA2414963

Max Phase: Preclinical

Molecular Formula: C23H28FN7O5

Molecular Weight: 501.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)C1CCCO1

Standard InChI:  InChI=1S/C23H28FN7O5/c24-18-12-16(31-15-17(36-23(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)20-2-1-11-35-20/h3-6,12,17,20H,1-2,7-11,13-15H2,(H,25,33)/t17-,20?/m0/s1

Standard InChI Key:  WCDWGQHZKRFCDM-DIMJTDRSSA-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: 501.52

Molecular Weight (Monoisotopic): 501.2136

AlogP: 0.39

#Rotatable Bonds: 7

Polar Surface Area: 122.13

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.16

CX Basic pKa: 0.72

CX LogP: 0.09

CX LogD: 0.09

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.58

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