ID: ALA2414970

Max Phase: Preclinical

Molecular Formula: C25H27FN8O4

Molecular Weight: 522.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)c5cccnc5)CC4)c(F)c3)C(=O)O2)nn1

Standard InChI:  InChI=1S/C25H27FN8O4/c1-17-14-33(30-29-17)15-20-16-34(25(37)38-20)19-4-5-22(21(26)11-19)31-7-9-32(10-8-31)23(35)13-28-24(36)18-3-2-6-27-12-18/h2-6,11-12,14,20H,7-10,13,15-16H2,1H3,(H,28,36)/t20-/m0/s1

Standard InChI Key:  DVDSQLDHVLSJPN-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: 522.54

Molecular Weight (Monoisotopic): 522.2139

AlogP: 1.22

#Rotatable Bonds: 7

Polar Surface Area: 125.79

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.78

CX Basic pKa: 3.62

CX LogP: 0.42

CX LogD: 0.42

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.49

Np Likeness Score: -2.00

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