ID: ALA2177132

Max Phase: Preclinical

Molecular Formula: C35H49ClO5

Molecular Weight: 585.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(c1ccc(Cl)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)CCC(=O)OC)CC[C@@H]43)C2)OO1

Standard InChI:  InChI=1S/C35H49ClO5/c1-22(6-15-32(37)38-5)28-13-14-29-27-12-9-25-20-35(19-18-33(25,3)30(27)16-17-34(28,29)4)39-21-31(40-41-35)23(2)24-7-10-26(36)11-8-24/h7-8,10-11,22,25,27-31H,2,6,9,12-21H2,1,3-5H3/t22-,25-,27+,28-,29+,30+,31+,33+,34-,35+/m1/s1

Standard InChI Key:  FNZUFIRIQDLXHQ-AJVDZHGWSA-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: 585.23

Molecular Weight (Monoisotopic): 584.3269

AlogP: 8.64

#Rotatable Bonds: 6

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.73

CX LogD: 8.73

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.25

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