ID: ALA226251

Max Phase: Preclinical

Molecular Formula: C15H18Cl2N4O

Molecular Weight: 341.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCCCCO)n1

Standard InChI:  InChI=1S/C15H18Cl2N4O/c16-10-6-5-9(8-11(10)17)13-12(4-2-1-3-7-22)20-15(19)21-14(13)18/h5-6,8,22H,1-4,7H2,(H4,18,19,20,21)

Standard InChI Key:  XEBAGVWVAJRQAE-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: 341.24

Molecular Weight (Monoisotopic): 340.0858

AlogP: 3.32

#Rotatable Bonds: 6

Polar Surface Area: 98.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.73

CX LogP: 3.25

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -0.35

References

1. El-Hamamsy MH, Smith AW, Thompson AS, Threadgill MD..  (2007)  Structure-based design, synthesis and preliminary evaluation of selective inhibitors of dihydrofolate reductase from Mycobacterium tuberculosis.,  15  (13): [PMID:17451962] [10.1016/j.bmc.2007.04.011]

Source

Source(1):

• Scientific Literature