ID: ALA56126

Max Phase: Preclinical

Molecular Formula: C16H18N6O

Molecular Weight: 310.36

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H18N6O/c1-11-14(15(23)20-16(18)19-11)22-8-6-21(7-9-22)13-4-2-12(10-17)3-5-13/h2-5H,6-9H2,1H3,(H3,18,19,20,23)

Standard InChI Key:  HIDYGXLSXJOVNS-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: 310.36

Molecular Weight (Monoisotopic): 310.1542

AlogP: 1.27

#Rotatable Bonds: 2

Polar Surface Area: 102.30

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.17

CX Basic pKa: 2.65

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -1.31

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