ID: ALA4794524

Max Phase: Preclinical

Molecular Formula: C19H23ClN4O3

Molecular Weight: 390.87

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1nc(N)c2c(n1)CCC(CCc1ccccc1OC)N2C(=O)CCl

Standard InChI:  InChI=1S/C19H23ClN4O3/c1-26-15-6-4-3-5-12(15)7-8-13-9-10-14-17(24(13)16(25)11-20)18(21)23-19(22-14)27-2/h3-6,13H,7-11H2,1-2H3,(H2,21,22,23)

Standard InChI Key:  NCGUHOOWEKSYIJ-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: 390.87

Molecular Weight (Monoisotopic): 390.1459

AlogP: 2.60

#Rotatable Bonds: 6

Polar Surface Area: 90.57

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.54

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -0.43

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