ID: ALA5279112

Max Phase: Preclinical

Molecular Formula: C40H56N4O5

Molecular Weight: 672.91

Representations

Canonical SMILES:  C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCn3cnnc3-c3ccc([N+](=O)[O-])cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C40H56N4O5/c1-25-14-19-40(35(46)49-23-22-43-24-41-42-34(43)27-8-10-28(11-9-27)44(47)48)21-20-38(6)29(33(40)26(25)2)12-13-31-37(5)17-16-32(45)36(3,4)30(37)15-18-39(31,38)7/h8-12,24-26,30-33,45H,13-23H2,1-7H3/t25-,26+,30-,31-,32+,33+,37+,38-,39-,40+/m1/s1

Standard InChI Key:  WMPLRPOGDUGAIW-XLGMHKOLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 672.91

Molecular Weight (Monoisotopic): 672.4251

AlogP: 8.42

#Rotatable Bonds: 6

Polar Surface Area: 120.38

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.25

CX LogP: 7.64

CX LogD: 7.64

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.14

Np Likeness Score: 1.39

References

1. Wu RZ, Zhou HY, Song JF, Xia QH, Hu W, Mou XD, Li X..  (2021)  Chemotherapeutics for Toxoplasma gondii: Molecular Biotargets, Binding Modes, and Structure-Activity Relationship Investigations.,  64  (24.0): [PMID:34894691] [10.1021/acs.jmedchem.1c01569]

Source

Source(1):

• Scientific Literature