ID: ALA4218788

Max Phase: Preclinical

Molecular Formula: C24H23FN6O

Molecular Weight: 430.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(F)cc4)cc3)ccc2n1

Standard InChI:  InChI=1S/C24H23FN6O/c25-18-7-5-17(6-8-18)23(32)28-12-11-15-1-3-16(4-2-15)14-29-19-9-10-21-20(13-19)22(26)31-24(27)30-21/h1-10,13,29H,11-12,14H2,(H,28,32)(H4,26,27,30,31)

Standard InChI Key:  NCNBXHWLYRNNFF-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: 430.49

Molecular Weight (Monoisotopic): 430.1917

AlogP: 3.52

#Rotatable Bonds: 7

Polar Surface Area: 118.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.41

CX LogP: 3.47

CX LogD: 3.17

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -1.33

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