ID: ALA2335422

Max Phase: Preclinical

Molecular Formula: C24H24N4O3

Molecular Weight: 416.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc3c(c2)OCCO3)c1

Standard InChI:  InChI=1S/C24H24N4O3/c1-3-20-19(23(25)28-24(26)27-20)6-4-5-15-11-17(13-18(12-15)29-2)16-7-8-21-22(14-16)31-10-9-30-21/h7-8,11-14H,3,5,9-10H2,1-2H3,(H4,25,26,27,28)

Standard InChI Key:  IRYPYLJABZFCQN-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: 416.48

Molecular Weight (Monoisotopic): 416.1848

AlogP: 3.24

#Rotatable Bonds: 4

Polar Surface Area: 105.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.12

CX LogP: 4.07

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -0.38

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