ID: ALA56096

Max Phase: Preclinical

Molecular Formula: C16H19N5O3

Molecular Weight: 329.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N)nc(O)c1N1CCN(c2ccc(C(=O)O)cc2)CC1

Standard InChI:  InChI=1S/C16H19N5O3/c1-10-13(14(22)19-16(17)18-10)21-8-6-20(7-9-21)12-4-2-11(3-5-12)15(23)24/h2-5H,6-9H2,1H3,(H,23,24)(H3,17,18,19,22)

Standard InChI Key:  DBRWUZDIRGALNW-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: 329.36

Molecular Weight (Monoisotopic): 329.1488

AlogP: 1.10

#Rotatable Bonds: 3

Polar Surface Area: 115.81

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.74

CX Basic pKa: 2.64

CX LogP: 1.83

CX LogD: -0.81

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -0.85

References

1. Wang H, Bai T, Lee O, Ker K.  (1995)  Novel open-ring analogues of N5,N10-methylenetetrahydrofolic acid with selective activity against brain tumor,  5  (17): [10.1016/0960-894X(95)00321-J]

Source

Source(1):

• Scientific Literature