ID: ALA43949

Max Phase: Preclinical

Molecular Formula: C19H15N5

Molecular Weight: 313.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C19H15N5/c1-3-7-15(8-4-1)18-20-13-14-24(18)17-11-12-21-19(23-17)22-16-9-5-2-6-10-16/h1-14H,(H,21,22,23)

Standard InChI Key:  YCARBOUWYVAOTL-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: 313.36

Molecular Weight (Monoisotopic): 313.1327

AlogP: 4.07

#Rotatable Bonds: 4

Polar Surface Area: 55.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.40

CX Basic pKa: 5.29

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -1.43

References

1. Manley PJ, Balitza AE, Bilodeau MT, Coll KE, Hartman GD, McFall RC, Rickert KW, Rodman LD, Thomas KA..  (2003)  2,4-disubstituted pyrimidines: a novel class of KDR kinase inhibitors.,  13  (10): [PMID:12729639] [10.1016/s0960-894x(03)00244-0]

Source

Source(1):

• Scientific Literature