ID: ALA3819270

Max Phase: Preclinical

Molecular Formula: C24H21BrN6O

Molecular Weight: 489.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  N/C(=N/NC(CC(=O)c1ccc(-n2ccnc2)cc1)c1ccc(Br)cc1)c1ccccn1

Standard InChI:  InChI=1S/C24H21BrN6O/c25-19-8-4-17(5-9-19)22(29-30-24(26)21-3-1-2-12-28-21)15-23(32)18-6-10-20(11-7-18)31-14-13-27-16-31/h1-14,16,22,29H,15H2,(H2,26,30)

Standard InChI Key:  CUCMKHWDCUIHOE-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: 489.38

Molecular Weight (Monoisotopic): 488.0960

AlogP: 4.25

#Rotatable Bonds: 8

Polar Surface Area: 98.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.25

CX LogP: 3.77

CX LogD: 3.75

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.17

Np Likeness Score: -1.48

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