ID: ALA4469738

Max Phase: Preclinical

Molecular Formula: C17H20N2O3

Molecular Weight: 300.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)c1cccc(NCc2cc([N+](=O)[O-])ccc2O)c1

Standard InChI:  InChI=1S/C17H20N2O3/c1-17(2,3)13-5-4-6-14(10-13)18-11-12-9-15(19(21)22)7-8-16(12)20/h4-10,18,20H,11H2,1-3H3

Standard InChI Key:  CEARGBJHAJUMLU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 300.36

Molecular Weight (Monoisotopic): 300.1474

AlogP: 4.21

#Rotatable Bonds: 4

Polar Surface Area: 75.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.78

CX Basic pKa: 3.85

CX LogP: 4.35

CX LogD: 3.65

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: -1.31

References

1. Qiu Y, Chan ST, Lin L, Shek TL, Tsang TF, Barua N, Zhang Y, Ip M, Chan PK, Blanchard N, Hanquet G, Zuo Z, Yang X, Ma C..  (2019)  Design, synthesis and biological evaluation of antimicrobial diarylimine and -amine compounds targeting the interaction between the bacterial NusB and NusE proteins.,  178  [PMID:31185412] [10.1016/j.ejmech.2019.05.090]

Source

Source(1):

• Scientific Literature