ID: ALA56335

Max Phase: Preclinical

Molecular Formula: C29H32N6O3S

Molecular Weight: 544.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N)nc(O)c1N1CCN(c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)CC1

Standard InChI:  InChI=1S/C29H32N6O3S/c1-22-27(28(36)32-29(30)31-22)34-18-16-33(17-19-34)25-12-14-26(15-13-25)39(37,38)35(20-23-8-4-2-5-9-23)21-24-10-6-3-7-11-24/h2-15H,16-21H2,1H3,(H3,30,31,32,36)

Standard InChI Key:  MLPBPEWLQDOXEX-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: 544.68

Molecular Weight (Monoisotopic): 544.2257

AlogP: 3.79

#Rotatable Bonds: 8

Polar Surface Area: 115.89

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.17

CX Basic pKa: 2.65

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.34

Np Likeness Score: -1.19

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