ID: ALA45752

Max Phase: Preclinical

Molecular Formula: C21H19N5

Molecular Weight: 341.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)c1

Standard InChI:  InChI=1S/C21H19N5/c1-15-12-16(2)14-18(13-15)24-21-23-9-8-19(25-21)26-11-10-22-20(26)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,23,24,25)

Standard InChI Key:  AAVVJYRIFZWOQJ-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: 341.42

Molecular Weight (Monoisotopic): 341.1640

AlogP: 4.69

#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: 13.56

CX Basic pKa: 5.29

CX LogP: 5.58

CX LogD: 5.57

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -1.45

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]

2. Stumpfe D, Bajorath J..  (2012)  Exploring activity cliffs in medicinal chemistry.,  55  (7): [PMID:22236250] [10.1021/jm201706b]

Source

Source(1):

• Scientific Literature