ID: ALA3414606

Max Phase: Preclinical

Molecular Formula: C30H40O13

Molecular Weight: 608.64

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(C)=O)[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C30H40O13/c1-14-11-12-28(8,9)26(37)24(41-18(5)33)23(40-17(4)32)15(2)22(39-16(3)31)21-27(42-19(6)34)29(10,38)13-30(21,25(14)36)43-20(7)35/h11-12,14,21-24,27,38H,2,13H2,1,3-10H3/b12-11+/t14-,21+,22+,23+,24-,27-,29-,30-/m1/s1

Standard InChI Key:  RLIACMHWGOIUBV-ZIBLCDJTSA-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: 608.64

Molecular Weight (Monoisotopic): 608.2469

AlogP: 1.71

#Rotatable Bonds: 5

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: 1.41

CX LogD: 1.41

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: 2.34

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