ID: ALA2179886

Max Phase: Preclinical

Molecular Formula: C33H45BrO4

Molecular Weight: 585.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(c1ccc(Br)cc1)[C@@H]1CO[C@@]2(CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)C(C)=O)CC[C@@H]43)C2)OO1

Standard InChI:  InChI=1S/C33H45BrO4/c1-20(22(3)35)27-12-13-28-26-11-8-24-18-33(17-16-31(24,4)29(26)14-15-32(27,28)5)36-19-30(37-38-33)21(2)23-6-9-25(34)10-7-23/h6-7,9-10,20,24,26-30H,2,8,11-19H2,1,3-5H3/t20-,24-,26+,27-,28+,29+,30+,31+,32-,33+/m1/s1

Standard InChI Key:  HTTOORUOVMVXCQ-MRSZIMKESA-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: 585.62

Molecular Weight (Monoisotopic): 584.2501

AlogP: 8.39

#Rotatable Bonds: 4

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.45

CX LogD: 8.45

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: 1.48

References

1. Singh C, Hassam M, Verma VP, Singh AS, Naikade NK, Puri SK, Maulik PR, Kant R..  (2012)  Bile acid-based 1,2,4-trioxanes: synthesis and antimalarial assessment.,  55  (23): [PMID:23163291] [10.1021/jm301323k]

2. Singh C, Hassam M, Verma VP, Singh AS, Naikade NK, Puri SK, Maulik PR, Kant R..  (2012)  Bile acid-based 1,2,4-trioxanes: synthesis and antimalarial assessment.,  55  (23): [PMID:23163291] [10.1021/jm301323k]

Source

Source(1):

• Scientific Literature