ID: ALA56758

Max Phase: Preclinical

Molecular Formula: C15H18N6O3

Molecular Weight: 330.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N)nc(O)c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1

Standard InChI:  InChI=1S/C15H18N6O3/c1-10-13(14(22)18-15(16)17-10)20-8-6-19(7-9-20)11-2-4-12(5-3-11)21(23)24/h2-5H,6-9H2,1H3,(H3,16,17,18,22)

Standard InChI Key:  KSNDIDUJRNPZHM-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: 330.35

Molecular Weight (Monoisotopic): 330.1440

AlogP: 1.31

#Rotatable Bonds: 3

Polar Surface Area: 121.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.17

CX Basic pKa: 2.65

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -1.28

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