ID: ALA5204231

Max Phase: Preclinical

Molecular Formula: C18H16FN5O3S

Molecular Weight: 401.42

Representations

Canonical SMILES:  C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)Cn2cc([N+](=O)[O-])nc2O1

Standard InChI:  InChI=1S/C18H16FN5O3S/c1-18(10-23-8-15(24(25)26)21-17(23)27-18)9-22-6-13-14(7-22)28-16(20-13)11-2-4-12(19)5-3-11/h2-5,8H,6-7,9-10H2,1H3/t18-/m0/s1

Standard InChI Key:  QBSDZSVXFHUEOG-SFHVURJKSA-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: 401.42

Molecular Weight (Monoisotopic): 401.0958

AlogP: 3.22

#Rotatable Bonds: 4

Polar Surface Area: 86.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.40

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -1.19

References

1. Luo W, Huang Z, Xu D, Yang M, Zhu Y, Shen L, Chen S, Tao X, Bin W, Hu Y, Franzblau SG, Jiang N, Wei Y, Wei X, Ding CZ..  (2022)  Discovery and preclinical evaluations of JBD0131, a novel nitrodihydro-imidazooxazole anti-tuberculosis agent.,  72  [PMID:35777718] [10.1016/j.bmcl.2022.128871]

Source

Source(1):

• Scientific Literature