ID: ALA4793123

Max Phase: Preclinical

Molecular Formula: C19H25N5

Molecular Weight: 323.44

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CCN1c2c(N)nc(N)nc2CCC1CCc1ccc(C)cc1

Standard InChI:  InChI=1S/C19H25N5/c1-3-12-24-15(9-8-14-6-4-13(2)5-7-14)10-11-16-17(24)18(20)23-19(21)22-16/h3-7,15H,1,8-12H2,2H3,(H4,20,21,22,23)

Standard InChI Key:  SNQPHXOODXODSW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 323.44

Molecular Weight (Monoisotopic): 323.2110

AlogP: 2.89

#Rotatable Bonds: 5

Polar Surface Area: 81.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.99

CX LogP: 3.89

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -0.46

References

1. Wang M,Tian C,Xue L,Li H,Cong J,Fang F,Yang J,Yuan M,Chen Y,Guo Y,Wang X,Liu J,Zhang Z.  (2020)  Design, synthesis and biological activity of N-substituted tetrahydropteroate analogs as non-classical antifolates against cobalamin-dependent methionine synthase and potential anticancer agents.,  190  [PMID:32058237] [10.1016/j.ejmech.2020.112113]

Source

Source(1):

• Scientific Literature