ID: ALA4203128

Max Phase: Preclinical

Molecular Formula: C23H23N7O

Molecular Weight: 413.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccncc4)cc3)ccc2n1

Standard InChI:  InChI=1S/C23H23N7O/c24-21-19-13-18(5-6-20(19)29-23(25)30-21)28-14-16-3-1-15(2-4-16)7-12-27-22(31)17-8-10-26-11-9-17/h1-6,8-11,13,28H,7,12,14H2,(H,27,31)(H4,24,25,29,30)

Standard InChI Key:  MNQVAOFJRFTSEN-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: 413.49

Molecular Weight (Monoisotopic): 413.1964

AlogP: 2.77

#Rotatable Bonds: 7

Polar Surface Area: 131.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.41

CX LogP: 2.11

CX LogD: 1.81

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -1.20

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