ID: ALA4202708

Max Phase: Preclinical

Molecular Formula: C25H25ClN6O2

Molecular Weight: 476.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)cc1Cl

Standard InChI:  InChI=1S/C25H25ClN6O2/c1-34-22-9-6-17(12-20(22)26)24(33)29-11-10-15-2-4-16(5-3-15)14-30-18-7-8-21-19(13-18)23(27)32-25(28)31-21/h2-9,12-13,30H,10-11,14H2,1H3,(H,29,33)(H4,27,28,31,32)

Standard InChI Key:  VFMOBDVKXGZJKR-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: 476.97

Molecular Weight (Monoisotopic): 476.1728

AlogP: 4.04

#Rotatable Bonds: 8

Polar Surface Area: 128.18

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: 3.77

CX LogD: 3.47

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -1.24

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