ID: ALA4211543

Max Phase: Preclinical

Molecular Formula: C28H38N6O

Molecular Weight: 474.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C1CCC(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)CC1

Standard InChI:  InChI=1S/C28H38N6O/c1-28(2,3)21-10-8-20(9-11-21)26(35)31-15-14-18-4-6-19(7-5-18)17-32-22-12-13-24-23(16-22)25(29)34-27(30)33-24/h4-7,12-13,16,20-21,32H,8-11,14-15,17H2,1-3H3,(H,31,35)(H4,29,30,33,34)

Standard InChI Key:  HSJHWOGUTPCYJQ-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: 474.65

Molecular Weight (Monoisotopic): 474.3107

AlogP: 4.92

#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: 4.90

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -1.08

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