ID: ALA2271284

Max Phase: Preclinical

Molecular Formula: C15H17ClN4O

Molecular Weight: 304.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1nc(C)nc(N(C=O)Cc2ccc(Cl)cc2)n1

Standard InChI:  InChI=1S/C15H17ClN4O/c1-3-4-14-17-11(2)18-15(19-14)20(10-21)9-12-5-7-13(16)8-6-12/h5-8,10H,3-4,9H2,1-2H3

Standard InChI Key:  MMOUOMNVSSJFCB-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: 304.78

Molecular Weight (Monoisotopic): 304.1091

AlogP: 2.95

#Rotatable Bonds: 6

Polar Surface Area: 58.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.57

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -1.11

References

1. KOTAKA E, OHKI S, KUBOYAMA N, OHKI A, KOIZUMI K, KOHNO H, WAKABAYASHI K.  (2001)  Photosynthetic Electron Transport Inhibitory and Herbicidal Activities of 2-(N-Acylbenzylamino)-4-methyl-6-fluoroalkyl-1, 3, 5-triazine Derivatives,  26  (3): [10.1584/jpestics.26.257]

Source

Source(1):

• Scientific Literature