ID: ALA4788657

Max Phase: Preclinical

Molecular Formula: C20H24ClN3O4

Molecular Weight: 405.88

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1nc2c(c(OC)n1)N(C(=O)CCl)C(CCc1ccccc1OC)CC2

Standard InChI:  InChI=1S/C20H24ClN3O4/c1-26-16-7-5-4-6-13(16)8-9-14-10-11-15-18(24(14)17(25)12-21)19(27-2)23-20(22-15)28-3/h4-7,14H,8-12H2,1-3H3

Standard InChI Key:  YDBHOVNURYOTNP-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: 405.88

Molecular Weight (Monoisotopic): 405.1455

AlogP: 3.02

#Rotatable Bonds: 7

Polar Surface Area: 73.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.04

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -0.57

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