ID: ALA47832

Max Phase: Preclinical

Molecular Formula: C20H17N5

Molecular Weight: 327.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)c1

Standard InChI:  InChI=1S/C20H17N5/c1-15-6-5-9-17(14-15)23-20-22-11-10-18(24-20)25-13-12-21-19(25)16-7-3-2-4-8-16/h2-14H,1H3,(H,22,23,24)

Standard InChI Key:  FAGREBOKSNRJQA-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: 327.39

Molecular Weight (Monoisotopic): 327.1484

AlogP: 4.38

#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: 13.48

CX Basic pKa: 5.29

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -1.66

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