ID: ALA58584

Max Phase: Preclinical

Molecular Formula: C21H26N6O6

Molecular Weight: 458.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H26N6O6/c1-12-17(19(31)25-21(22)23-12)27-10-8-26(9-11-27)14-4-2-13(3-5-14)18(30)24-15(20(32)33)6-7-16(28)29/h2-5,15H,6-11H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,22,23,25,31)

Standard InChI Key:  YCTGGWYAZPXKPA-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: 458.48

Molecular Weight (Monoisotopic): 458.1914

AlogP: 0.45

#Rotatable Bonds: 8

Polar Surface Area: 182.21

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.25

CX Basic pKa: 3.62

CX LogP: 0.25

CX LogD: -5.62

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -0.60

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