ID: ALA1807840

Max Phase: Preclinical

Molecular Formula: C30H25N3

Molecular Weight: 427.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2c(c(-c3ccc4ccccc4c3)n1)CCCC/C2=C\c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C30H25N3/c31-30-32-28-25(18-20-13-14-21-7-1-3-9-23(21)17-20)11-5-6-12-27(28)29(33-30)26-16-15-22-8-2-4-10-24(22)19-26/h1-4,7-10,13-19H,5-6,11-12H2,(H2,31,32,33)/b25-18+

Standard InChI Key:  SGPFUGIYQCQPCE-XIEYBQDHSA-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: 427.55

Molecular Weight (Monoisotopic): 427.2048

AlogP: 7.30

#Rotatable Bonds: 2

Polar Surface Area: 51.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.59

CX LogP: 7.88

CX LogD: 7.88

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -0.46

References

1. Singh N, Pandey SK, Anand N, Dwivedi R, Singh S, Sinha SK, Chaturvedi V, Jaiswal N, Srivastava AK, Shah P, Siddiqui MI, Tripathi RP..  (2011)  Synthesis, molecular modeling and bio-evaluation of cycloalkyl fused 2-aminopyrimidines as antitubercular and antidiabetic agents.,  21  (15): [PMID:21737274] [10.1016/j.bmcl.2011.06.040]

Source

Source(1):

• Scientific Literature