ID: ALA5197328

Max Phase: Preclinical

Molecular Formula: C23H21F9N6O5S

Molecular Weight: 664.51

Representations

Canonical SMILES:  CN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1

Standard InChI:  InChI=1S/C23H21F9N6O5S/c1-34-2-4-35(5-3-34)17(40)20(24,25)23(31,32)21(26,27)18(41)36-6-8-37(9-7-36)19-33-16(39)13-10-12(22(28,29)30)11-14(38(42)43)15(13)44-19/h10-11H,2-9H2,1H3

Standard InChI Key:  KNIGVILANUCTGO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 664.51

Molecular Weight (Monoisotopic): 664.1150

AlogP: 2.91

#Rotatable Bonds: 6

Polar Surface Area: 120.20

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.25

CX LogP: 3.19

CX LogD: 3.16

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.26

Np Likeness Score: -1.24

References

1. Schieferdecker S, Bernal FA, Wojtas KP, Keiff F, Li Y, Dahse HM, Kloss F..  (2022)  Development of Predictive Classification Models for Whole Cell Antimycobacterial Activity of Benzothiazinones.,  65  (9.0): [PMID:35502994] [10.1021/acs.jmedchem.2c00098]

Source

Source(1):

• Scientific Literature