ID: ALA3819468

Max Phase: Preclinical

Molecular Formula: C24H21ClN6O

Molecular Weight: 444.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  N/C(=N/NC(CC(=O)c1ccc(-n2ccnc2)cc1)c1cccc(Cl)c1)c1ccccn1

Standard InChI:  InChI=1S/C24H21ClN6O/c25-19-5-3-4-18(14-19)22(29-30-24(26)21-6-1-2-11-28-21)15-23(32)17-7-9-20(10-8-17)31-13-12-27-16-31/h1-14,16,22,29H,15H2,(H2,26,30)

Standard InChI Key:  XCVLSIPYVDBWLL-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: 444.93

Molecular Weight (Monoisotopic): 444.1465

AlogP: 4.14

#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: 3.61

CX LogD: 3.58

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.18

Np Likeness Score: -1.63

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