ID: ALA3414612

Max Phase: Preclinical

Molecular Formula: C37H44O14

Molecular Weight: 712.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(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/C37H44O14/c1-19-16-17-35(8,9)32(44)30(49-34(45)26-14-12-11-13-15-26)29(47-22(4)39)20(2)28(46-21(3)38)27-33(48-23(5)40)36(10,50-24(6)41)18-37(27,31(19)43)51-25(7)42/h11-17,19,27-30,33H,2,18H2,1,3-10H3/b17-16+/t19-,27+,28+,29+,30-,33-,36-,37-/m1/s1

Standard InChI Key:  DIRGAGXDBYDWQB-FGSBCFCOSA-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: 712.75

Molecular Weight (Monoisotopic): 712.2731

AlogP: 3.58

#Rotatable Bonds: 7

Polar Surface Area: 191.94

Molecular Species: NEUTRAL

HBA: 14

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.23

Np Likeness Score: 2.06

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