ID: ALA4216274

Max Phase: Preclinical

Molecular Formula: C22H22N6O2

Molecular Weight: 402.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccco4)cc3)ccc2n1

Standard InChI:  InChI=1S/C22H22N6O2/c23-20-17-12-16(7-8-18(17)27-22(24)28-20)26-13-15-5-3-14(4-6-15)9-10-25-21(29)19-2-1-11-30-19/h1-8,11-12,26H,9-10,13H2,(H,25,29)(H4,23,24,27,28)

Standard InChI Key:  FUMMKIJXXCCSOQ-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: 402.46

Molecular Weight (Monoisotopic): 402.1804

AlogP: 2.97

#Rotatable Bonds: 7

Polar Surface Area: 132.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.41

CX LogP: 2.39

CX LogD: 2.08

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -1.37

References

1. Chen W, Huang Z, Wang W, Mao F, Guan L, Tang Y, Jiang H, Li J, Huang J, Jiang L, Zhu J..  (2017)  Discovery of new antimalarial agents: Second-generation dual inhibitors against FP-2 and PfDHFR via fragments assembely.,  25  (24): [PMID:29111368] [10.1016/j.bmc.2017.10.017]

Source

Source(1):

• Scientific Literature