ID: ALA4212687

Max Phase: Preclinical

Molecular Formula: C24H30N6O

Molecular Weight: 418.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)C4CCCCC4)cc3)ccc2n1

Standard InChI:  InChI=1S/C24H30N6O/c25-22-20-14-19(10-11-21(20)29-24(26)30-22)28-15-17-8-6-16(7-9-17)12-13-27-23(31)18-4-2-1-3-5-18/h6-11,14,18,28H,1-5,12-13,15H2,(H,27,31)(H4,25,26,29,30)

Standard InChI Key:  NOAJKGRXYGVMJO-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: 418.55

Molecular Weight (Monoisotopic): 418.2481

AlogP: 3.65

#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: 3.58

CX LogD: 3.28

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.17

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