ID: ALA3805705

Max Phase: Preclinical

Molecular Formula: C17H16F3N5O3S

Molecular Weight: 427.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc(N=[N+]=[N-])c4s3)CC2)O1

Standard InChI:  InChI=1S/C17H16F3N5O3S/c1-9-8-27-16(28-9)2-4-25(5-3-16)15-22-14(26)11-6-10(17(18,19)20)7-12(23-24-21)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1

Standard InChI Key:  BXOYTROLGQRAES-VIFPVBQESA-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: 427.41

Molecular Weight (Monoisotopic): 427.0926

AlogP: 4.35

#Rotatable Bonds: 2

Polar Surface Area: 100.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.13

CX LogD: 4.01

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -0.90

References

1. Tiwari R, Miller PA, Chiarelli LR, Mori G, Šarkan M, Centárová I, Cho S, Mikušová K, Franzblau SG, Oliver AG, Miller MJ..  (2016)  Design, Syntheses, and Anti-TB Activity of 1,3-Benzothiazinone Azide and Click Chemistry Products Inspired by BTZ043.,  7  (3): [PMID:26985313] [10.1021/acsmedchemlett.5b00424]

Source

Source(1):

• Scientific Literature