ID: ALA4798785

Max Phase: Preclinical

Molecular Formula: C17H20ClN5O

Molecular Weight: 345.83

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc(N)c2c(n1)CCC(CCc1ccccc1)N2C(=O)CCl

Standard InChI:  InChI=1S/C17H20ClN5O/c18-10-14(24)23-12(7-6-11-4-2-1-3-5-11)8-9-13-15(23)16(19)22-17(20)21-13/h1-5,12H,6-10H2,(H4,19,20,21,22)

Standard InChI Key:  WYBGQPJOXCYVDV-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: 345.83

Molecular Weight (Monoisotopic): 345.1356

AlogP: 2.16

#Rotatable Bonds: 4

Polar Surface Area: 98.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.13

CX LogP: 2.18

CX LogD: 2.16

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -0.40

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