ID: ALA2070272

Max Phase: Preclinical

Molecular Formula: C28H23N3O4

Molecular Weight: 465.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCOc1ccc(/C=C/C(=O)c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2O)cc1

Standard InChI:  InChI=1S/C28H23N3O4/c1-2-16-34-24-11-8-21(9-12-24)10-15-27(32)26-14-13-25(17-28(26)33)35-20-23-19-31(30-29-23)18-22-6-4-3-5-7-22/h1,3-15,17,19,33H,16,18,20H2/b15-10+

Standard InChI Key:  VZSCJYNXGMVRSH-XNTDXEJSSA-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: 465.51

Molecular Weight (Monoisotopic): 465.1689

AlogP: 4.52

#Rotatable Bonds: 10

Polar Surface Area: 86.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.09

CX Basic pKa:

CX LogP: 5.73

CX LogD: 5.25

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.21

Np Likeness Score: -1.00

References

1. Anand N, Singh P, Sharma A, Tiwari S, Singh V, Singh DK, Srivastava KK, Singh BN, Tripathi RP..  (2012)  Synthesis and evaluation of small libraries of triazolylmethoxy chalcones, flavanones and 2-aminopyrimidines as inhibitors of mycobacterial FAS-II and PknG.,  20  (17): [PMID:22854194] [10.1016/j.bmc.2012.07.009]

Source

Source(1):

• Scientific Literature