(S)-5-((2-(4-fluorophenyl)-4H-pyrrolo[3,4-d]thiazol-5(6H)-yl)methyl)-5-methyl-4,5-dihydrooxazol-2-amine

ID: ALA5180874

Chembl Id: CHEMBL5180874

PubChem CID: 168271474

Max Phase: Preclinical

Molecular Formula: C16H17FN4OS

Molecular Weight: 332.40

Names and Identifiers

Canonical SMILES:  C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)CN=C(N)O1

Standard InChI:  InChI=1S/C16H17FN4OS/c1-16(8-19-15(18)22-16)9-21-6-12-13(7-21)23-14(20-12)10-2-4-11(17)5-3-10/h2-5H,6-9H2,1H3,(H2,18,19)/t16-/m1/s1

Standard InChI Key:  WUQLEOOOWJRETO-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA5180874

   ---

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

Calculated Properties

Molecular Weight: 332.40

Molecular Weight (Monoisotopic): 332.1107

AlogP: 2.37

#Rotatable Bonds: 3

Polar Surface Area: 63.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.51

CX LogP: 2.55

CX LogD: 2.19

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.94

Np Likeness Score: -1.02

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