(S)-N-(2-(4-Cyanophenyl)benzo[d]oxazol-5-yl)-2-((2,3-dichlorophenyl)amino)propanamide

ID: ALA4217858

Chembl Id: CHEMBL4217858

PubChem CID: 145974525

Max Phase: Preclinical

Molecular Formula: C23H16Cl2N4O2

Molecular Weight: 451.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1

Standard InChI:  InChI=1S/C23H16Cl2N4O2/c1-13(27-18-4-2-3-17(24)21(18)25)22(30)28-16-9-10-20-19(11-16)29-23(31-20)15-7-5-14(12-26)6-8-15/h2-11,13,27H,1H3,(H,28,30)/t13-/m0/s1

Standard InChI Key:  MODCIHGPHDIBQJ-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA4217858

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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

Calculated Properties

Molecular Weight: 451.31

Molecular Weight (Monoisotopic): 450.0650

AlogP: 6.11

#Rotatable Bonds: 5

Polar Surface Area: 90.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.78

CX Basic pKa: 0.87

CX LogP: 5.36

CX LogD: 5.36

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -2.04

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