ID: ALA4203050

Max Phase: Preclinical

Molecular Formula: C24H18BN3O5

Molecular Weight: 439.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](Oc1cccc2c1B(O)OC2)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1

Standard InChI:  InChI=1S/C24H18BN3O5/c1-14(32-21-4-2-3-17-13-31-25(30)22(17)21)23(29)27-18-9-10-20-19(11-18)28-24(33-20)16-7-5-15(12-26)6-8-16/h2-11,14,30H,13H2,1H3,(H,27,29)/t14-/m0/s1

Standard InChI Key:  HCMPITUGBAHITK-AWEZNQCLSA-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: 439.24

Molecular Weight (Monoisotopic): 439.1340

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

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CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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Np Likeness Score:

References

1. Chacko S, Boshoff HIM, Singh V, Ferraris DM, Gollapalli DR, Zhang M, Lawson AP, Pepi MJ, Joachimiak A, Rizzi M, Mizrahi V, Cuny GD, Hedstrom L..  (2018)  Expanding Benzoxazole-Based Inosine 5'-Monophosphate Dehydrogenase (IMPDH) Inhibitor Structure-Activity As Potential Antituberculosis Agents.,  61  (11): [PMID:29746130] [10.1021/acs.jmedchem.7b01839]

Source

Source(1):

• Scientific Literature