ID: ALA5274981

Max Phase: Preclinical

Molecular Formula: C39H50BrN3O3

Molecular Weight: 688.75

Representations

Canonical SMILES:  C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C/c6cn(-c7ccccc7Br)nn6)C(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C39H50BrN3O3/c1-23-14-17-39(34(45)46)19-18-37(6)27(32(39)24(23)2)12-13-31-36(5)21-25(33(44)35(3,4)30(36)15-16-38(31,37)7)20-26-22-43(42-41-26)29-11-9-8-10-28(29)40/h8-12,20,22-24,30-32H,13-19,21H2,1-7H3,(H,45,46)/b25-20-/t23-,24+,30-,31-,32+,36+,37-,38-,39+/m1/s1

Standard InChI Key:  ZIZADENPWIHAOG-QWBIQFGJSA-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: 688.75

Molecular Weight (Monoisotopic): 687.3036

AlogP: 9.33

#Rotatable Bonds: 3

Polar Surface Area: 85.08

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.77

CX Basic pKa:

CX LogP: 9.91

CX LogD: 7.33

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.26

Np Likeness Score: 1.59

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