ID: ALA4211317

Max Phase: Preclinical

Molecular Formula: C26H28N6O

Molecular Weight: 440.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)CCc4ccccc4)cc3)ccc2n1

Standard InChI:  InChI=1S/C26H28N6O/c27-25-22-16-21(11-12-23(22)31-26(28)32-25)30-17-20-8-6-19(7-9-20)14-15-29-24(33)13-10-18-4-2-1-3-5-18/h1-9,11-12,16,30H,10,13-15,17H2,(H,29,33)(H4,27,28,31,32)

Standard InChI Key:  NTPMHEPJBYJWRX-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: 440.55

Molecular Weight (Monoisotopic): 440.2325

AlogP: 3.70

#Rotatable Bonds: 9

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: 3.75

CX LogD: 3.45

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -0.98

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