ID: ALA510099

Max Phase: Preclinical

Molecular Formula: C15H16ClN5O

Molecular Weight: 317.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(Nc2nc(Cl)nc3c2ncn3C(C)C)c1

Standard InChI:  InChI=1S/C15H16ClN5O/c1-9(2)21-8-17-12-13(19-15(16)20-14(12)21)18-10-5-4-6-11(7-10)22-3/h4-9H,1-3H3,(H,18,19,20)

Standard InChI Key:  BUSWQNPLWYLUSJ-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: 317.78

Molecular Weight (Monoisotopic): 317.1043

AlogP: 3.81

#Rotatable Bonds: 4

Polar Surface Area: 64.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.76

CX Basic pKa: 0.65

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -1.29

References

1. Zatloukal M, Gemrotová M, Dolezal K, Havlícek L, Spíchal L, Strnad M..  (2008)  Novel potent inhibitors of A. thaliana cytokinin oxidase/dehydrogenase.,  16  (20): [PMID:18818088] [10.1016/j.bmc.2008.09.008]

Source

Source(1):

• Scientific Literature