ID: ALA4213293

Max Phase: Preclinical

Molecular Formula: C28H26N6O

Molecular Weight: 462.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc5ccccc5c4)cc3)ccc2n1

Standard InChI:  InChI=1S/C28H26N6O/c29-26-24-16-23(11-12-25(24)33-28(30)34-26)32-17-19-7-5-18(6-8-19)13-14-31-27(35)22-10-9-20-3-1-2-4-21(20)15-22/h1-12,15-16,32H,13-14,17H2,(H,31,35)(H4,29,30,33,34)

Standard InChI Key:  LRPYJQVTZQEERT-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: 462.56

Molecular Weight (Monoisotopic): 462.2168

AlogP: 4.53

#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: 4.31

CX LogD: 4.01

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -1.03

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