ID: ALA2335421

Max Phase: Preclinical

Molecular Formula: C26H25N5O

Molecular Weight: 423.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(-c2cccc3cnccc23)c1

Standard InChI:  InChI=1S/C26H25N5O/c1-4-24-23(25(27)31-26(28)30-24)9-8-16(2)18-12-19(14-20(13-18)32-3)21-7-5-6-17-15-29-11-10-22(17)21/h5-7,10-16H,4H2,1-3H3,(H4,27,28,30,31)

Standard InChI Key:  MGLLCDAARSVGLO-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: 423.52

Molecular Weight (Monoisotopic): 423.2059

AlogP: 4.58

#Rotatable Bonds: 4

Polar Surface Area: 99.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.12

CX LogP: 4.61

CX LogD: 4.42

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -0.53

References

1. Paulsen JL, Viswanathan K, Wright DL, Anderson AC..  (2013)  Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.,  23  (5): [PMID:23375226] [10.1016/j.bmcl.2013.01.008]

Source

Source(1):

• Scientific Literature