ID: ALA4778495

Max Phase: Preclinical

Molecular Formula: C19H24ClN5O

Molecular Weight: 373.89

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1

Standard InChI:  InChI=1S/C19H24ClN5O/c1-2-12-3-5-13(6-4-12)7-8-14-9-10-15-17(25(14)16(26)11-20)18(21)24-19(22)23-15/h3-6,14H,2,7-11H2,1H3,(H4,21,22,23,24)

Standard InChI Key:  BADSIGKKKLHTOX-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: 373.89

Molecular Weight (Monoisotopic): 373.1669

AlogP: 2.72

#Rotatable Bonds: 5

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: 3.14

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.78

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