ID: ALA4793044

Max Phase: Preclinical

Molecular Formula: C18H20Cl2N4O2

Molecular Weight: 395.29

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1CCC1CCc2nc(Cl)nc(N)c2N1C(=O)CCl

Standard InChI:  InChI=1S/C18H20Cl2N4O2/c1-26-14-5-3-2-4-11(14)6-7-12-8-9-13-16(24(12)15(25)10-19)17(21)23-18(20)22-13/h2-5,12H,6-10H2,1H3,(H2,21,22,23)

Standard InChI Key:  KBPXJEBBSWGBNH-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: 395.29

Molecular Weight (Monoisotopic): 394.0963

AlogP: 3.24

#Rotatable Bonds: 5

Polar Surface Area: 81.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.48

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -0.42

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