ID: ALA57243

Max Phase: Preclinical

Molecular Formula: C25H34N6O6

Molecular Weight: 514.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CCC(NC(=O)c1ccc(N2CCN(c3c(C)nc(N)nc3O)CC2)cc1)C(=O)OCC

Standard InChI:  InChI=1S/C25H34N6O6/c1-4-36-20(32)11-10-19(24(35)37-5-2)28-22(33)17-6-8-18(9-7-17)30-12-14-31(15-13-30)21-16(3)27-25(26)29-23(21)34/h6-9,19H,4-5,10-15H2,1-3H3,(H,28,33)(H3,26,27,29,34)

Standard InChI Key:  BSAFTIGUMOZWQS-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: 514.58

Molecular Weight (Monoisotopic): 514.2540

AlogP: 1.40

#Rotatable Bonds: 10

Polar Surface Area: 160.21

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.17

CX Basic pKa: 3.55

CX LogP: 1.94

CX LogD: 1.94

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -0.74

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