ID: ALA4228675

Max Phase: Preclinical

Molecular Formula: C18H21N5O

Molecular Weight: 323.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2nc(CCC(O)CCc3ccccc3)ccc2n1

Standard InChI:  InChI=1S/C18H21N5O/c19-17-16-15(22-18(20)23-17)11-8-13(21-16)7-10-14(24)9-6-12-4-2-1-3-5-12/h1-5,8,11,14,24H,6-7,9-10H2,(H4,19,20,22,23)

Standard InChI Key:  JEHVJSCDYPEJLI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 323.40

Molecular Weight (Monoisotopic): 323.1746

AlogP: 2.12

#Rotatable Bonds: 6

Polar Surface Area: 110.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.41

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: 0.08

References

1. Li H, Fang F, Liu Y, Xue L, Wang M, Guo Y, Wang X, Tian C, Liu J, Zhang Z..  (2018)  Inhibitors of dihydrofolate reductase as antitumor agents: design, synthesis and biological evaluation of a series of novel nonclassical 6-substituted pyrido[3,2-d]pyrimidines with a three- to five-carbon bridge.,  26  (9): [PMID:29691154] [10.1016/j.bmc.2018.04.035]

Source

Source(1):

• Scientific Literature