ID: ALA3818342

Max Phase: Preclinical

Molecular Formula: C24H21N7O3

Molecular Weight: 455.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  N/C(=N/NC(CC(=O)c1ccc(-n2ccnc2)cc1)c1ccccc1[N+](=O)[O-])c1ccccn1

Standard InChI:  InChI=1S/C24H21N7O3/c25-24(20-6-3-4-12-27-20)29-28-21(19-5-1-2-7-22(19)31(33)34)15-23(32)17-8-10-18(11-9-17)30-14-13-26-16-30/h1-14,16,21,28H,15H2,(H2,25,29)

Standard InChI Key:  MINCJWQWQTUHLQ-UHFFFAOYSA-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: 455.48

Molecular Weight (Monoisotopic): 455.1706

AlogP: 3.40

#Rotatable Bonds: 9

Polar Surface Area: 141.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.25

CX LogP: 2.95

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.13

Np Likeness Score: -1.58

References

1. Zampieri D, Mamolo MG, Vio L, Romano M, Skoko N, Baralle M, Pau V, De Logu A..  (2016)  Antimycobacterial activity of new N(1)-[1-[1-aryl-3-[4-(1H-imidazol-1-yl)phenyl]-3-oxo]propyl]-pyridine-2-carboxamidrazone derivatives.,  26  (14): [PMID:27241693] [10.1016/j.bmcl.2016.05.053]

Source

Source(1):

• Scientific Literature