ID: ALA2414960

Max Phase: Preclinical

Molecular Formula: C21H24Cl2FN7O4

Molecular Weight: 528.37

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H24Cl2FN7O4/c1-13-10-30(27-26-13)11-15-12-31(21(34)35-15)14-2-3-17(16(24)8-14)28-4-6-29(7-5-28)18(32)9-25-20(33)19(22)23/h2-3,8,10,15,19H,4-7,9,11-12H2,1H3,(H,25,33)/t15-/m0/s1

Standard InChI Key:  WWILTQAOCCMGQV-HNNXBMFYSA-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: 528.37

Molecular Weight (Monoisotopic): 527.1251

AlogP: 1.32

#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: 8.72

CX Basic pKa: 0.66

CX LogP: 1.06

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -1.74

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