ID: ALA3414609

Max Phase: Preclinical

Molecular Formula: C35H42O13

Molecular Weight: 670.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C35H42O13/c1-18-15-16-33(7,8)30(41)28(47-32(42)24-13-11-10-12-14-24)27(45-21(4)37)19(2)26(44-20(3)36)25-31(46-22(5)38)34(9,43)17-35(25,29(18)40)48-23(6)39/h10-16,18,25-28,31,43H,2,17H2,1,3-9H3/b16-15+/t18-,25+,26+,27+,28-,31-,34-,35-/m1/s1

Standard InChI Key:  NOERPJFUTRUZHQ-CSRHTGJNSA-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: 670.71

Molecular Weight (Monoisotopic): 670.2625

AlogP: 3.01

#Rotatable Bonds: 6

Polar Surface Area: 185.87

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.88

CX Basic pKa:

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.26

Np Likeness Score: 2.13

References

1. Nothias-Scaglia LF, Retailleau P, Paolini J, Pannecouque C, Neyts J, Dumontet V, Roussi F, Leyssen P, Costa J, Litaudon M..  (2014)  Jatrophane diterpenes as inhibitors of chikungunya virus replication: structure-activity relationship and discovery of a potent lead.,  77  (6): [PMID:24926807] [10.1021/np500271u]

Source

Source(1):

• Scientific Literature