ID: ALA2289487

Max Phase: Preclinical

Molecular Formula: C18H12ClN5O

Molecular Weight: 349.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1=N/C(=N\NC(=O)c2cc(Cl)ccn2)c2ccc3ccccc3c21

Standard InChI:  InChI=1S/C18H12ClN5O/c19-11-7-8-21-14(9-11)18(25)24-23-17-13-6-5-10-3-1-2-4-12(10)15(13)16(20)22-17/h1-9H,(H,24,25)(H2,20,22,23)

Standard InChI Key:  CGIHWDYIQMRCBG-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: 349.78

Molecular Weight (Monoisotopic): 349.0730

AlogP: 2.70

#Rotatable Bonds: 2

Polar Surface Area: 92.73

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.90

CX Basic pKa: 6.20

CX LogP: 2.42

CX LogD: 2.38

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.08

References

1. Witschel M, Röhl F, Niggeweg R, Newton T..  (2013)  In search of new herbicidal inhibitors of the non-mevalonate pathway.,  69  (5): [PMID:23471898] [10.1002/ps.3479]

2. Masini T, Hirsch AK..  (2014)  Development of inhibitors of the 2C-methyl-D-erythritol 4-phosphate (MEP) pathway enzymes as potential anti-infective agents.,  57  (23): [PMID:25210872] [10.1021/jm5010978]

Source

Source(1):

• Scientific Literature