ID: ALA4203015

Max Phase: Preclinical

Molecular Formula: C25H26N6O

Molecular Weight: 426.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)Cc4ccccc4)cc3)ccc2n1

Standard InChI:  InChI=1S/C25H26N6O/c26-24-21-15-20(10-11-22(21)30-25(27)31-24)29-16-19-8-6-17(7-9-19)12-13-28-23(32)14-18-4-2-1-3-5-18/h1-11,15,29H,12-14,16H2,(H,28,32)(H4,26,27,30,31)

Standard InChI Key:  MSTXQGIZXLHRTL-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: 426.52

Molecular Weight (Monoisotopic): 426.2168

AlogP: 3.31

#Rotatable Bonds: 8

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: 3.31

CX LogD: 3.00

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.10

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